(3R,4S)-4-cyclopropyl-1-(6,8-difluoro-2-methylquinolin-4-yl)pyrrolidin-3-amine

• ChemBase编号: 438266
• 分子式: C17H19F2N3
• 平均质量: 303.3496664
• 单一同位素质量: 303.15470406
• SMILES: N1(c2c3c(nc(c2)C)c(cc(c3)F)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1cc(F)c2c(c1)c(cc(n2)C)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H19F2N3/c1-9-4-16(12-5-11(18)6-14(19)17(12)21-9)22-7-13(10-2-3-10)15(20)8-22/h4-6,10,13,15H,2-3,7-8,20H2,1H3/t13-,15+/m1/s1
• InChIKey: SLVNELMLLTXEFX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(6,8-difluoro-2-methylquinolin-4-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(6,8-difluoro-2-methylquinolin-4-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(6,8-difluoro-2-methylquinolin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61272454
• LogD (pH = 7.4): 0.19082269
• Log P: 2.5541217
• 摩尔折射率: 81.7124 cm^3
• 极化性: 32.105717 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: 2.83
• LOG S: -2.82
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 2