(3S,4S)-4-(pyrrolidin-1-yl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 363682
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H23N3O/c22-18-13-20(12-17(18)21-9-3-4-10-21)11-14-7-8-19-16-6-2-1-5-15(14)16/h1-2,5-8,17-18,22H,3-4,9-13H2/t17-,18-/m0/s1
• InChIKey: BOAYBQIMUYEXPO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyrrolidin-1-yl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(pyrrolidin-1-yl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(quinolin-4-ylmethyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8498151
• LogD (pH = 7.4): -0.37026364
• Log P: 1.7546464
• 摩尔折射率: 87.7458 cm^3
• 极化性: 35.778194 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.05
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3