(3R,4S)-1-(6-chloro-8-methylquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 331620
• 分子式: C17H20ClN3
• 平均质量: 301.8138
• 单一同位素质量: 301.13457534
• SMILES: N1(c2c3c(c(cc(c3)Cl)C)ncc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1cc(C)c2c(c1)c(ccn2)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H20ClN3/c1-10-6-12(18)7-13-16(4-5-20-17(10)13)21-8-14(11-2-3-11)15(19)9-21/h4-7,11,14-15H,2-3,8-9,19H2,1H3/t14-,15+/m1/s1
• InChIKey: FERIDWMWXYHNJJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(6-chloro-8-methylquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(6-chloro-8-methylquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(6-chloro-8-methylquinolin-4-yl)-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9292308
• LogD (pH = 7.4): 0.71831995
• Log P: 3.254814
• 摩尔折射率: 86.5341 cm^3
• 极化性: 34.67628 Å^3
• 极化表面积: 42.15 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.17
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 2