2-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 377610
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C21H28N2O3/c1-26-17-7-5-16(6-8-17)21(10-2-3-11-21)19(25)23-14-12-20(15-23)9-4-13-22-18(20)24/h5-8H,2-4,9-15H2,1H3,(H,22,24)
• InChIKey: ZPNKNUKSLLQUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.397977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.346377
• LogD (pH = 7.4): 2.3463774
• Log P: 2.3463774
• 摩尔折射率: 99.6359 cm^3
• 极化性: 38.858204 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3