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

• ChemBase编号: 393370
• 分子式: C32H41F3N4O
• 平均质量: 554.6893496
• 单一同位素质量: 554.32324661
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC1CCCCCC1)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)NC1CCCCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H41F3N4O/c33-32(34,35)26-13-8-16-29(22-26)37-18-20-38(21-19-37)31(40)30-23-28(36-27-14-6-1-2-7-15-27)24-39(30)17-9-12-25-10-4-3-5-11-25/h3-5,8-13,16,22,27-28,30,36H,1-2,6-7,14-15,17-21,23-24H2/b12-9+/t28-,30-/m0/s1
• InChIKey: LDWBPDMMIIZVBN-VXWXMICYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-N-cycloheptyl-1-[(2E)-3-phenylprop-2-en-1-yl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-N-cycloheptyl-1-[(2E)-3-phenylprop-2-en-1-yl]-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-N-cycloheptyl-1-[(2E)-3-phenyl-2-propen-1-yl]-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): 2.9957893
• LogD (pH = 7.4): 3.5299895
• Log P: 6.298633
• 摩尔折射率: 155.7933 cm^3
• 极化性: 58.865105 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 6.7
• LOG S: -6.56
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7