(3S,4S)-4-(dimethylamino)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 819750
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C17H23N3O2/c1-19(2)14-10-20(11-15(14)21)9-13-8-7-12-5-4-6-16(22-3)17(12)18-13/h4-8,14-15,21H,9-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: PSARNCHBHCGWHV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9008424
• LogD (pH = 7.4): -0.2676167
• Log P: 1.2726495
• 摩尔折射率: 86.1458 cm^3
• 极化性: 35.31773 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.53
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4