3-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 723867
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC2(C(C(=O)N3CCN(CC3)C3CCCCC3)C2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1coc2c1C(=O)CCC2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C27H37N3O4/c31-22-7-4-8-23-24(22)20(18-34-23)25(32)29-11-9-27(10-12-29)17-21(27)26(33)30-15-13-28(14-16-30)19-5-2-1-3-6-19/h18-19,21H,1-17H2
• InChIKey: ZQPAFCBABJYNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[1-(4-cyclohexylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-({1-[(4-cyclohexyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}carbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61493915
• LogD (pH = 7.4): 1.1580837
• Log P: 1.9667069
• 摩尔折射率: 130.0267 cm^3
• 极化性: 49.71733 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.02
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3