(2S,4S)-4-amino-N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 466167
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OC)C1CCCC1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: COc1c(cccc1OC)CN(C(=O)[C@@H]1C[C@@H](CN1C)N)C1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-22-13-15(21)11-17(22)20(24)23(16-8-4-5-9-16)12-14-7-6-10-18(25-2)19(14)26-3/h6-7,10,15-17H,4-5,8-9,11-13,21H2,1-3H3/t15-,17-/m0/s1
• InChIKey: JRGPOYOOGDYMCC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-cyclopentyl-N-[(2,3-dimethoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-cyclopentyl-N-(2,3-dimethoxybenzyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.731752
• LogD (pH = 7.4): -0.50946367
• Log P: 1.435569
• 摩尔折射率: 101.9022 cm^3
• 极化性: 40.263973 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6