(2S,4S)-4-amino-N,1-dimethyl-N-(quinolin-6-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 767802
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C17H22N4O/c1-20-11-14(18)9-16(20)17(22)21(2)10-12-5-6-15-13(8-12)4-3-7-19-15/h3-8,14,16H,9-11,18H2,1-2H3/t14-,16-/m0/s1
• InChIKey: FMYSRKZLKUDPNS-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,1-dimethyl-N-(quinolin-6-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,1-dimethyl-N-(quinolin-6-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,1-dimethyl-N-(quinolin-6-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7335355
• LogD (pH = 7.4): -1.3965238
• Log P: 0.5538644
• 摩尔折射率: 86.4839 cm^3
• 极化性: 35.234676 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.81
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3