2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 504845
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1[nH]c3c(n1)cc(c(c3)C)C)CCNCC2
• InChI: InChI=1S/C19H26N4O/c1-13-9-15-16(10-14(13)2)22-17(21-15)11-23-12-19(4-3-18(23)24)5-7-20-8-6-19/h9-10,20H,3-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: OAFUKTDZGGVGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.954294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.793289
• LogD (pH = 7.4): -0.7380998
• Log P: 1.7183087
• 摩尔折射率: 94.788 cm^3
• 极化性: 37.87279 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2