(3R,4S)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 514655
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-26-15-7-5-12(6-8-15)16-10-24(11-17(16)23)18(25)13-3-2-4-14(9-13)19(20,21)22/h2-9,16-17H,10-11,23H2,1H3/t16-,17+/m1/s1
• InChIKey: OREZMBODUHTQSL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1523732
• LogD (pH = 7.4): 1.1517674
• Log P: 2.7557611
• 摩尔折射率: 92.3945 cm^3
• 极化性: 34.470135 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4