8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 428800
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C22H32N2O3/c1-17(2)9-13-23-15-22(11-8-20(23)26)10-3-12-24(16-22)21(27)19-6-4-18(14-25)5-7-19/h4-7,17,25H,3,8-16H2,1-2H3
• InChIKey: XTOGIZNLJWGLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.891454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.155257
• LogD (pH = 7.4): 2.1552575
• Log P: 2.1552575
• 摩尔折射率: 107.176 cm^3
• 极化性: 41.148216 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: 1.52
• LOG S: -3.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5