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

• ChemBase编号: 735476
• 分子式: C32H37F3N4O
• 平均质量: 550.6575896
• 单一同位素质量: 550.29194648
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1c(ccc(c1)C)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1)C
• InChI: InChI=1S/C32H37F3N4O/c1-23-11-12-24(2)26(17-23)20-36-28-19-30(39(22-28)21-25-7-4-3-5-8-25)31(40)38-15-13-37(14-16-38)29-10-6-9-27(18-29)32(33,34)35/h3-12,17-18,28,30,36H,13-16,19-22H2,1-2H3/t28-,30+/m1/s1
• InChIKey: MGAATZKLTOUZEY-DGPALRBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.872933
• LogD (pH = 7.4): 4.2529664
• Log P: 6.196194
• 摩尔折射率: 154.5545 cm^3
• 极化性: 58.145035 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 6.36
• LOG S: -6.55
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7