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

• ChemBase编号: 525307
• 分子式: C30H32F4N4O
• 平均质量: 540.5948928
• 单一同位素质量: 540.25122454
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CN[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H32F4N4O/c31-25-11-9-22(10-12-25)19-35-26-18-28(38(21-26)20-23-5-2-1-3-6-23)29(39)37-15-13-36(14-16-37)27-8-4-7-24(17-27)30(32,33)34/h1-12,17,26,28,35H,13-16,18-21H2/t26-,28+/m1/s1
• InChIKey: AKBBJGGXDLEYIY-IAPPQJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 54.329407 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.072818
• LogD (pH = 7.4): 3.6302938
• Log P: 5.3120537
• 摩尔折射率: 144.6885 cm^3

Provided by Chembridge

• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 5.55
• LOG S: -6.04