(3R,5S)-N-[(2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 846629
• 分子式: C31H36F3N5O
• 平均质量: 551.6456496
• 单一同位素质量: 551.28719546
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1c(ccc(c1)C)C)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1)C
• InChI: InChI=1S/C31H36F3N5O/c1-22-8-9-23(2)25(15-22)19-36-27-17-29(39(21-27)20-24-5-4-10-35-18-24)30(40)38-13-11-37(12-14-38)28-7-3-6-26(16-28)31(32,33)34/h3-10,15-16,18,27,29,36H,11-14,17,19-21H2,1-2H3/t27-,29+/m1/s1
• InChIKey: CGWZFPDSKLTRPO-PXJZQJOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-N-[(2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-N-(2,5-dimethylbenzyl)-1-(3-pyridinylmethyl)-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): 1.7741016
• LogD (pH = 7.4): 3.0410666
• Log P: 4.978522
• 摩尔折射率: 152.3976 cm^3
• 极化性: 57.26547 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.81
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7