8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 716631
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: C1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C19H32N2O3/c1-15(2)5-11-20-12-18(7-4-16(20)23)6-3-10-21(13-18)17(24)19(14-22)8-9-19/h15,22H,3-14H2,1-2H3
• InChIKey: PMBILMBKHLVDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.911079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1234713
• LogD (pH = 7.4): 1.1234721
• Log P: 1.1234721
• 摩尔折射率: 93.3645 cm^3
• 极化性: 36.586273 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.82
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5