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

• ChemBase编号: 500507
• 分子式: C33H39F3N4O2
• 平均质量: 580.6835696
• 单一同位素质量: 580.30251117
• 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)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C33H39F3N4O2/c1-23-24(2)31(42-3)13-12-26(23)20-37-28-19-30(40(22-28)21-25-8-5-4-6-9-25)32(41)39-16-14-38(15-17-39)29-11-7-10-27(18-29)33(34,35)36/h4-13,18,28,30,37H,14-17,19-22H2,1-3H3/t28-,30+/m1/s1
• InChIKey: JFKKAIYDNIVRQS-DGPALRBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7296345
• LogD (pH = 7.4): 4.166405
• Log P: 6.038523
• 摩尔折射率: 161.0177 cm^3
• 极化性: 60.678764 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 6.23
• LOG S: -6.38
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7