(3S,4S)-1-(4,6-dimethylquinolin-2-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 499479
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)C)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-13-5-6-16-15(9-13)14(2)10-19(20-16)22-11-17(18(23)12-22)21-7-3-4-8-21/h5-6,9-10,17-18,23H,3-4,7-8,11-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: DPPGNROWAQYRHU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4,6-dimethylquinolin-2-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4,6-dimethylquinolin-2-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(4,6-dimethylquinolin-2-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025223173
• LogD (pH = 7.4): 1.9559047
• Log P: 3.5425937
• 摩尔折射率: 94.0276 cm^3
• 极化性: 37.0569 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.21
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 2