(2S,4S)-4-amino-N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 628167
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N(Cc1c(ccc(c1)OC)OC)C1CCCC1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)[C@@H]1C[C@@H](CN1C)N)C1CCCC1)OC
• InChI: InChI=1S/C20H31N3O3/c1-22-13-15(21)11-18(22)20(24)23(16-6-4-5-7-16)12-14-10-17(25-2)8-9-19(14)26-3/h8-10,15-16,18H,4-7,11-13,21H2,1-3H3/t15-,18-/m0/s1
• InChIKey: LWWXZPVDDLJVGH-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-cyclopentyl-N-(2,5-dimethoxybenzyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.25
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.728329
• LogD (pH = 7.4): -0.50929296
• Log P: 1.435569
• 摩尔折射率: 101.9022 cm^3
• 极化性: 40.261524 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5