9-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 344002
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC3(CN(C(=O)CC3)C)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C19H24N4O3/c1-22-12-19(5-4-17(22)25)6-8-23(9-7-19)18(26)13-2-3-14-15(10-13)21-16(11-24)20-14/h2-3,10,24H,4-9,11-12H2,1H3,(H,20,21)
• InChIKey: ZZIZVSZYXIATTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.693776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26366585
• LogD (pH = 7.4): -0.25248435
• Log P: -0.25214356
• 摩尔折射率: 97.1453 cm^3
• 极化性: 38.11029 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.33
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2