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

• ChemBase编号: 821800
• 分子式: C30H32ClF3N4O
• 平均质量: 557.0494896
• 单一同位素质量: 556.221674
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NCc1cc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C30H32ClF3N4O/c31-25-10-4-8-23(16-25)19-35-26-18-28(38(21-26)20-22-6-2-1-3-7-22)29(39)37-14-12-36(13-15-37)27-11-5-9-24(17-27)30(32,33)34/h1-11,16-17,26,28,35H,12-15,18-21H2/t26-,28-/m0/s1
• InChIKey: OKVIREZMLOAWQH-XCZPVHLTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-benzyl-N-[(3-chlorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-benzyl-N-[(3-chlorophenyl)methyl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-1-benzyl-N-(3-chlorobenzyl)-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): 2.5350146
• LogD (pH = 7.4): 4.073786
• Log P: 5.773396
• 摩尔折射率: 149.2769 cm^3
• 极化性: 56.51988 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: 6.12
• LOG S: -6.41
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7