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

• ChemBase编号: 711997
• 分子式: C29H31ClF3N5O
• 平均质量: 558.0375496
• 单一同位素质量: 557.21692298
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1ccc(Cl)cc1)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CN[C@@H]1C[C@H](N(C1)Cc1cccnc1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H31ClF3N5O/c30-24-8-6-21(7-9-24)18-35-25-16-27(38(20-25)19-22-3-2-10-34-17-22)28(39)37-13-11-36(12-14-37)26-5-1-4-23(15-26)29(31,32)33/h1-10,15,17,25,27,35H,11-14,16,18-20H2/t25-,27+/m1/s1
• InChIKey: NVZGOJKQVCSDOS-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-N-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3R,5S)-N-(4-chlorobenzyl)-1-(3-pyridinylmethyl)-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): 1.4097083
• LogD (pH = 7.4): 2.8302627
• Log P: 4.5557237
• 摩尔折射率: 147.12 cm^3
• 极化性: 55.652153 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.68
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7