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(2R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-,y

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摘 要: (2R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-,ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)N(CC3=CN=CC=C3)C(=O)C4COC5=CC=CC=C5O4,Isomeric SMILES: C1CCC(CC1)NC(=O)[C@@H](C2
[Synonyms]

[Structure]
 (2R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-,y

[ Properties Computed from Structure]
Molecular Weight485.57414 [g/mol]
Molecular FormulaC29H31N3O4
XLogP4.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass485.231456
MonoIsotopic Mass485.231456
Topological Polar Surface Area80.8
Heavy Atom Count36
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-
ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)N(CC3=CN=CC=C3)C(=O)C4COC5=CC=CC=C5O4
Isomeric SMILES: C1CCC(CC1)NC(=O)[C@@H](C2=CC=CC=C2)N(CC3=CN=CC=C3)C(=O)[C@H]4COC5=CC=CC=
C5O4
InChI: InChI=1/C29H31N3O4/c33-28(31-23-13-5-2-6-14-23)27(22-11-3-1-4-12-22)32
(19-21-10-9-17-30-18-21)29(34)26-20-35-24-15-7-8-16-25(24)36-26/h1,3-4,
7-12,15-18,23,26-27H,2,5-6,13-14,19-20H2,(H,31,33)/t26-,27-/m1/s1/f/h31H

 
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