(3R,4S)-4-cyclopropyl-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidin-3-amine

• ChemBase编号: 345203
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1(C(=O)c2c(Cc3cc(c(cc3)C)F)cccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H25FN2O/c1-14-6-7-15(11-20(14)23)10-17-4-2-3-5-18(17)22(26)25-12-19(16-8-9-16)21(24)13-25/h2-7,11,16,19,21H,8-10,12-13,24H2,1H3/t19-,21+/m1/s1
• InChIKey: KWNMQFKLFVBQTC-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-(3-fluoro-4-methylbenzyl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93858474
• LogD (pH = 7.4): 1.9430826
• Log P: 3.9175591
• 摩尔折射率: 102.2048 cm^3
• 极化性: 38.89115 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.35
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4