1-methyl-9-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 573000
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc3[nH]c(=O)[nH]c3cc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H21N5O3/c1-21-9-6-18-15(24)17(21)4-7-22(8-5-17)14(23)11-2-3-12-13(10-11)20-16(25)19-12/h2-3,10H,4-9H2,1H3,(H,18,24)(H2,19,20,25)
• InChIKey: CAOHFSLAUCUMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(2-oxo-1,3-dihydro-1,3-benzodiazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 12.482146
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8258978
• LogD (pH = 7.4): -0.66166043
• Log P: -0.5784531
• 摩尔折射率: 95.192 cm^3
• 极化性: 34.507927 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.83
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 1