1-methoxy-8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 863266
• 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(N(C(=O)CC2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC2(CC1)CCC(=O)N2OC
• InChI: InChI=1S/C22H30N2O4/c1-27-18-7-5-17(6-8-18)22(10-3-4-11-22)20(26)23-15-13-21(14-16-23)12-9-19(25)24(21)28-2/h5-8H,3-4,9-16H2,1-2H3
• InChIKey: MIVFXWCTQRXPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1737192
• LogD (pH = 7.4): 2.1737194
• Log P: 2.1737194
• 摩尔折射率: 105.7771 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4