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

• ChemBase编号: 529126
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]([C@@H](C(=O)N2CCCCCC2)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-16-11-7-8-12-17(16)19-18(15-22(2,23(19)3)21(26)27-4)20(25)24-13-9-5-6-10-14-24/h7-8,11-12,18-19H,5-6,9-10,13-15H2,1-4H3/t18-,19-,22-/m0/s1
• InChIKey: PHDIRECTBMTJPS-IPJJNNNSSA-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-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-(1-azepanylcarbonyl)-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3726178
• LogD (pH = 7.4): 3.0529418
• Log P: 3.4762244
• 摩尔折射率: 106.6099 cm^3
• 极化性: 41.75454 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: 4.03
• LOG S: -3.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3