(3R,4S)-4-cyclopropyl-1-(7-fluoro-4-methylquinolin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 756372
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: N1(c2nc3c(c(c2)C)ccc(c3)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H20FN3/c1-10-6-17(20-16-7-12(18)4-5-13(10)16)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: IOINTEAOFFTWEP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(7-fluoro-4-methylquinolin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(7-fluoro-4-methylquinolin-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(7-fluoro-4-methylquinolin-2-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): 0.3346522
• LogD (pH = 7.4): 1.027701
• Log P: 3.3879287
• 摩尔折射率: 82.2592 cm^3
• 极化性: 32.452442 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: 1.7
• LOG S: -1.73
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 2