(3R,4S)-4-cyclopropyl-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-amine

• ChemBase编号: 485167
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: C1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H21FN2O/c18-13-5-3-12(4-6-13)17(7-8-17)16(21)20-9-14(11-1-2-11)15(19)10-20/h3-6,11,14-15H,1-2,7-10,19H2/t14-,15+/m1/s1
• InChIKey: GTWBEYJVFCIYCQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0512319
• LogD (pH = 7.4): -0.047010995
• Log P: 1.9277837
• 摩尔折射率: 78.7511 cm^3
• 极化性: 30.787474 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.88
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3