2-methyl-N-(pyridin-2-ylmethyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]aniline

• ChemBase编号: 522784
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1[C@H](CN2CCCC2)CCC1)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C23H30N4O/c1-18-21(10-6-11-22(18)25-16-19-8-2-3-12-24-19)23(28)27-15-7-9-20(27)17-26-13-4-5-14-26/h2-3,6,8,10-12,20,25H,4-5,7,9,13-17H2,1H3/t20-/m0/s1
• InChIKey: UJHWYJNCQHVKGU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(pyridin-2-ylmethyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]aniline
• IUPAC传统名: 2-methyl-N-(pyridin-2-ylmethyl)-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]aniline
• 别名: (2-methyl-3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)(pyridin-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 18.738075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48117763
• LogD (pH = 7.4): 1.127355
• Log P: 2.7357168
• 摩尔折射率: 114.8696 cm^3
• 极化性: 43.248577 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6