7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 657467
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H26N2O4/c1-21-13-19(26-18(21)24)11-12-22(14-19)17(23)20(9-3-4-10-20)15-5-7-16(25-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: LPPKNWMBHPXMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1834197
• LogD (pH = 7.4): 2.18342
• Log P: 2.18342
• 摩尔折射率: 96.3208 cm^3
• 极化性: 37.729244 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 59.08 Å^2