3-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 430941
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-21(2,27)8-6-17-4-3-5-18(16-17)20(26)24-14-11-22(12-15-24)9-7-19(25)23-13-10-22/h3-5,16,27H,6-15H2,1-2H3,(H,23,25)
• InChIKey: NVDVNJQHKHZTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.350826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8837982
• LogD (pH = 7.4): 1.8837985
• Log P: 1.8837985
• 摩尔折射率: 107.1791 cm^3
• 极化性: 41.077003 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.36
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4