2-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 362601
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(CN2[C@H](CN3CCCC3)CCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C16H23N3O2/c20-16(21)14-6-3-7-17-15(14)12-19-10-4-5-13(19)11-18-8-1-2-9-18/h3,6-7,13H,1-2,4-5,8-12H2,(H,20,21)/t13-/m0/s1
• InChIKey: QPIQWRLVZOPNJF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.0137029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5293585
• LogD (pH = 7.4): -1.4081322
• Log P: -1.4098301
• 摩尔折射率: 81.9491 cm^3
• 极化性: 31.764078 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -0.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5