1,9-dimethyl-4-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 671442
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)c2nc([nH]c2ccc1)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C19H27N5O/c1-14-20-16-6-4-5-15(17(16)21-14)18(25)24-12-11-23(3)19(13-24)7-9-22(2)10-8-19/h4-6H,7-13H2,1-3H3,(H,20,21)
• InChIKey: NCXGHMHTCOEHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 11.508778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5756574
• LogD (pH = 7.4): -1.1352905
• Log P: 0.47825557
• 摩尔折射率: 99.6718 cm^3
• 极化性: 39.26525 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.66
• LOG S: -2.25
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1