N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 458646
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCC2=CCCCC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C29H39N3O4/c1-29(2)18-22(14-17-36-29)32-27(34)23-11-6-12-24(25(23)28(32)35)31-16-7-10-21(19-31)26(33)30-15-13-20-8-4-3-5-9-20/h6,8,11-12,21-22H,3-5,7,9-10,13-19H2,1-2H3,(H,30,33)
• InChIKey: CSCXPCWCOGZGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.342823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4045124
• LogD (pH = 7.4): 3.4045506
• Log P: 3.404551
• 摩尔折射率: 142.3924 cm^3
• 极化性: 53.42331 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6