methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate

• ChemBase ID: 417975
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCCCC2)[C@@H]1c1ccccc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-21(20(25)26-3)15-17(19(24)23-13-9-4-5-10-14-23)18(22(21)2)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-15H2,1-3H3/t17-,18-,21-/m0/s1
• InChIKey: ZSUFSXMTFBJHCB-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-4-(1-azepanylcarbonyl)-1,2-dimethyl-5-phenyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0912575
• LogD (pH = 7.4): 2.67375
• Log P: 2.962803
• Molar Refractivity: 101.5687 cm^3
• Polarizability: 39.99007 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -2.95
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3