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

• ChemBase编号: 354209
• 分子式: C26H33F3N4O
• 平均质量: 474.5616296
• 单一同位素质量: 474.26064636
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NC(C)C)Cc1ccccc1
• Canonical SMILES: CC(N[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1)C
• InChI: InChI=1S/C26H33F3N4O/c1-19(2)30-22-16-24(33(18-22)17-20-7-4-3-5-8-20)25(34)32-13-11-31(12-14-32)23-10-6-9-21(15-23)26(27,28)29/h3-10,15,19,22,24,30H,11-14,16-18H2,1-2H3/t22-,24-/m0/s1
• InChIKey: DWWLGVXXNVQKBW-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-benzyl-N-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-benzyl-N-isopropyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-1-benzyl-N-isopropyl-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): 0.8060208
• LogD (pH = 7.4): 1.7023764
• Log P: 4.2182612
• 摩尔折射率: 129.0269 cm^3
• 极化性: 48.742123 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.56
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5