(3S,5S)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 665160
• 分子式: C31H34F3N5O
• 平均质量: 549.6297696
• 单一同位素质量: 549.27154539
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NCc1ccncc1)C/C=C/c1ccccc1)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NCc1ccncc1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H34F3N5O/c32-31(33,34)26-9-4-10-28(20-26)37-16-18-38(19-17-37)30(40)29-21-27(36-22-25-11-13-35-14-12-25)23-39(29)15-5-8-24-6-2-1-3-7-24/h1-14,20,27,29,36H,15-19,21-23H2/b8-5+/t27-,29-/m0/s1
• InChIKey: BJIKDQGNWWQRFT-YQCDQMTASA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-1-[(2E)-3-phenyl-2-propen-1-yl]-N-(4-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): 1.4735591
• LogD (pH = 7.4): 3.0170968
• Log P: 4.561595
• 摩尔折射率: 152.6338 cm^3
• 极化性: 57.245216 Å^3
• 极化表面积: 51.71 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: 4.54
• LOG S: -5.66
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8