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

• ChemBase编号: 777608
• 分子式: C26H32ClF3N4O
• 平均质量: 509.0066896
• 单一同位素质量: 508.221674
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NC(C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CC(N[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1Cl)C
• InChI: InChI=1S/C26H32ClF3N4O/c1-18(2)31-21-15-24(34(17-21)16-19-6-3-4-9-23(19)27)25(35)33-12-10-32(11-13-33)22-8-5-7-20(14-22)26(28,29)30/h3-9,14,18,21,24,31H,10-13,15-17H2,1-2H3/t21-,24+/m1/s1
• InChIKey: PNJHIPDAONERBA-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(2-chlorophenyl)methyl]-N-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-[(2-chlorophenyl)methyl]-N-isopropyl-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-1-(2-chlorobenzyl)-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): 1.5688647
• LogD (pH = 7.4): 2.310173
• Log P: 4.822306
• 摩尔折射率: 133.8317 cm^3
• 极化性: 50.657433 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.04
• LOG S: -5.24
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5