3-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 816989
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N(CC1(CCNC1)O)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC1(CNCC1)CN(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c23-19(5-7-21-12-19)13-22(11-16-2-1-6-20-9-16)10-15-3-4-17-18(8-15)25-14-24-17/h1-4,6,8-9,21,23H,5,7,10-14H2
• InChIKey: JAKRMGJRVLEABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol
• 别名: 3-{[(1,3-benzodioxol-5-ylmethyl)(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.014938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5200977
• LogD (pH = 7.4): -2.143381
• Log P: 0.8621419
• 摩尔折射率: 94.2962 cm^3
• 极化性: 37.314564 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -0.36
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 6