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

• ChemBase编号: 699515
• 分子式: C32H38F3N5O2
• 平均质量: 581.6716296
• 单一同位素质量: 581.29776014
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccncc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C32H38F3N5O2/c1-22-23(2)30(42-3)8-7-25(22)19-37-27-18-29(40(21-27)20-24-9-11-36-12-10-24)31(41)39-15-13-38(14-16-39)28-6-4-5-26(17-28)32(33,34)35/h4-12,17,27,29,37H,13-16,18-21H2,1-3H3/t27-,29+/m1/s1
• InChIKey: HXQJKJCGIGHXTM-PXJZQJOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-4-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-N-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-4-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-N-(4-methoxy-2,3-dimethylbenzyl)-1-(4-pyridinylmethyl)-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6082813
• LogD (pH = 7.4): 2.954571
• Log P: 4.820851
• 摩尔折射率: 158.8608 cm^3
• 极化性: 59.803482 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.62
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7