9-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 579433
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC2(OCC(=O)N(C2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC2(CC1)OCC(=O)N(C2)C
• InChI: InChI=1S/C22H30N2O4/c1-23-16-21(28-15-19(23)25)11-13-24(14-12-21)20(26)22(9-3-4-10-22)17-5-7-18(27-2)8-6-17/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: AQVAAJIGUDJQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.799921
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4499667
• LogD (pH = 7.4): 1.449967
• Log P: 1.449967
• 摩尔折射率: 106.016 cm^3
• 极化性: 41.40288 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3