8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 478657
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C21H28N2O4/c1-26-17-7-5-16(6-8-17)21(10-2-3-11-21)18(24)23-13-4-9-20(12-14-23)15-22-19(25)27-20/h5-8H,2-4,9-15H2,1H3,(H,22,25)
• InChIKey: IYXUSLZABGQTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 13.114973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5370655
• LogD (pH = 7.4): 2.5370655
• Log P: 2.5370665
• 摩尔折射率: 100.9341 cm^3
• 极化性: 39.565655 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.15
• LOG S: -4.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3