(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 319699
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: N1(C(=O)c2c(c3ccc(cc3)F)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C20H21FN2O/c21-15-9-7-13(8-10-15)16-3-1-2-4-17(16)20(24)23-11-18(14-5-6-14)19(22)12-23/h1-4,7-10,14,18-19H,5-6,11-12,22H2/t18-,19+/m1/s1
• InChIKey: WUKYDPZSQBRJNV-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenyl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(4'-fluorobiphenyl-2-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): -0.019405283
• LogD (pH = 7.4): 0.9850926
• Log P: 2.959569
• 摩尔折射率: 92.5626 cm^3
• 极化性: 36.72197 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: 1.91
• LOG S: -3.2
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3