[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 664710
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cnccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccnc1)C
• InChI: InChI=1S/C15H25N3O/c1-3-17(2)9-14-10-18(11-15(14)12-19)8-13-5-4-6-16-7-13/h4-7,14-15,19H,3,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: JGJDXVGTASJHEO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.943842
• LogD (pH = 7.4): -2.5623868
• Log P: 0.108023986
• 摩尔折射率: 79.0632 cm^3
• 极化性: 30.792587 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: 0.58
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6