(3R,5S)-1-benzyl-N-{[4-(dimethylamino)phenyl]methyl}-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 434192
• 分子式: C32H38F3N5O
• 平均质量: 565.6722296
• 单一同位素质量: 565.30284552
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1ccc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)N(C)C)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H38F3N5O/c1-37(2)28-13-11-24(12-14-28)21-36-27-20-30(40(23-27)22-25-7-4-3-5-8-25)31(41)39-17-15-38(16-18-39)29-10-6-9-26(19-29)32(33,34)35/h3-14,19,27,30,36H,15-18,20-23H2,1-2H3/t27-,30+/m1/s1
• InChIKey: HSYOUEWFBIBFDW-OFSOJUDTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-{[4-(dimethylamino)phenyl]methyl}-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-benzyl-N-{[4-(dimethylamino)phenyl]methyl}-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-1-benzyl-N-[4-(dimethylamino)benzyl]-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9085871
• LogD (pH = 7.4): 3.3155289
• Log P: 5.2773952
• 摩尔折射率: 158.9007 cm^3
• 极化性: 59.445415 Å^3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.57
• LOG S: -6.46
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 7