3-{[bis(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 313292
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N(CC1(CCNC1)O)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: OC1(CNCC1)CN(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O/c22-17(5-8-20-13-17)14-21(11-15-3-1-6-18-9-15)12-16-4-2-7-19-10-16/h1-4,6-7,9-10,20,22H,5,8,11-14H2
• InChIKey: MIEAHDMUBSZJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[bis(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[bis(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol
• 别名: 3-{[bis(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.014932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1758766
• LogD (pH = 7.4): -2.9602838
• Log P: 0.021235999
• 摩尔折射率: 86.3724 cm^3
• 极化性: 33.95779 Å^3
• 极化表面积: 61.28 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: 2
• Log P: -0.21
• LOG S: 0.53
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6