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

• ChemBase编号: 478083
• 分子式: C32H37F3N4O3
• 平均质量: 582.6563896
• 单一同位素质量: 582.28177572
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1cc(c(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(CN[C@H]2CN([C@@H](C2)C(=O)N2CCN(CC2)c2cccc(c2)C(F)(F)F)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C32H37F3N4O3/c1-41-29-12-11-24(17-30(29)42-2)20-36-26-19-28(39(22-26)21-23-7-4-3-5-8-23)31(40)38-15-13-37(14-16-38)27-10-6-9-25(18-27)32(33,34)35/h3-12,17-18,26,28,36H,13-16,19-22H2,1-2H3/t26-,28+/m1/s1
• InChIKey: KFMMCOUXNWBCMB-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-1-benzyl-N-(3,4-dimethoxybenzyl)-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): 1.6271158
• LogD (pH = 7.4): 3.206759
• Log P: 4.854009
• 摩尔折射率: 157.3985 cm^3
• 极化性: 59.69576 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.07
• LOG S: -5.5
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 7