1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 834678
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CC3(N(CC1)C)CCN(CC3)C)cc2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H29N5O/c1-15-21-17-5-4-16(12-18(17)22-15)13-19(26)25-11-10-24(3)20(14-25)6-8-23(2)9-7-20/h4-5,12H,6-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: DHZVWPSLWQNQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 1,9-dimethyl-4-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 12.677218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2441864
• LogD (pH = 7.4): -1.1978699
• Log P: 0.45842096
• 摩尔折射率: 103.7232 cm^3
• 极化性: 41.320183 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2