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

• ChemBase编号: 720279
• 分子式: C36H37F3N4O
• 平均质量: 598.7003896
• 单一同位素质量: 598.29194648
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)NCc1ccc(cc1)c1ccccc1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C36H37F3N4O/c37-36(38,39)31-12-7-13-33(22-31)41-18-20-42(21-19-41)35(44)34-23-32(26-43(34)25-28-8-3-1-4-9-28)40-24-27-14-16-30(17-15-27)29-10-5-2-6-11-29/h1-17,22,32,34,40H,18-21,23-26H2/t32-,34+/m1/s1
• InChIKey: IHXIUIWHVAVCAP-CWTKIQHKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 7.3
• LOG S: -7.58
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5363474
• LogD (pH = 7.4): 5.0070963
• Log P: 6.816577
• 摩尔折射率: 169.6083 cm^3
• 极化性: 65.53661 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 4