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

• ChemBase编号: 331753
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: N1(C(=O)c2ccc(c3cc(F)ccc3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C20H21FN2O/c21-17-3-1-2-16(10-17)13-4-8-15(9-5-13)20(24)23-11-18(14-6-7-14)19(22)12-23/h1-5,8-10,14,18-19H,6-7,11-12,22H2/t18-,19+/m1/s1
• InChIKey: PXDAHHXVPYSOCP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[4-(3-fluorophenyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[4-(3-fluorophenyl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3'-fluorobiphenyl-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0194053
• LogD (pH = 7.4): 0.9850925
• Log P: 2.959569
• 摩尔折射率: 92.5626 cm^3
• 极化性: 36.720665 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: 2.19
• LOG S: -3.44
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3