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

• ChemBase编号: 417975
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-(1-azepanylcarbonyl)-1,2-dimethyl-5-phenyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0912575
• LogD (pH = 7.4): 2.67375
• Log P: 2.962803
• 摩尔折射率: 101.5687 cm^3
• 极化性: 39.99007 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.95
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3