(3S,4S)-4-(dimethylamino)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 459203
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(c(CN2C[C@@H]([C@H](C2)O)N(C)C)cc2c1cc(cc2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1C[C@@H]([C@H](C1)O)N(C)C)c1cccs1
• InChI: InChI=1S/C21H25N3OS/c1-14-6-7-15-10-16(11-24-12-18(23(2)3)19(25)13-24)21(22-17(15)9-14)20-5-4-8-26-20/h4-10,18-19,25H,11-13H2,1-3H3/t18-,19-/m0/s1
• InChIKey: PXKCCSPFASDEMG-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.186059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28891817
• LogD (pH = 7.4): 1.8982534
• Log P: 3.6724942
• 摩尔折射率: 106.9001 cm^3
• 极化性: 44.227016 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.02
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4