N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 313653
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(C(=O)CCC(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC2(CC1)CC2C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C27H36N2O4/c1-33-22-9-7-21(8-10-22)24(30)11-12-25(31)29-17-14-27(15-18-29)19-23(27)26(32)28-16-13-20-5-3-2-4-6-20/h5,7-10,23H,2-4,6,11-19H2,1H3,(H,28,32)
• InChIKey: VONIBPFPSXIUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.080089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5269969
• LogD (pH = 7.4): 2.5269976
• Log P: 2.5269976
• 摩尔折射率: 129.0282 cm^3
• 极化性: 49.720108 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8