6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase编号: 333815
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: C1(C2(C1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H37N3O2/c33-27(25-20-23-8-9-24(25)19-23)31-13-10-29(11-14-31)21-26(29)28(34)32-17-15-30(16-18-32)12-4-7-22-5-2-1-3-6-22/h1-9,23-26H,10-21H2/b7-4+/t23-,24+,25+,26?/m1/s1
• InChIKey: INBKCRNZVKVWPM-QMRCZYNFSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• 别名: 6-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.8104324
• LogD (pH = 7.4): 2.8009932
• Log P: 2.8527567
• 摩尔折射率: 137.4724 cm^3
• 极化性: 52.58365 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3