9-methyl-3-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 554860
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2nc([nH]c2ccc1)C)C(=O)N1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: Cc1nc2c([nH]1)cccc2C(=O)N1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C20H26N4O2/c1-14-21-16-5-3-4-15(18(16)22-14)19(26)24-12-9-20(10-13-24)7-6-17(25)23(2)11-8-20/h3-5H,6-13H2,1-2H3,(H,21,22)
• InChIKey: AISOLCLNYQIYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-methyl-3-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 9-methyl-3-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.510135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6588808
• LogD (pH = 7.4): 0.850583
• Log P: 0.8537657
• 摩尔折射率: 100.1981 cm^3
• 极化性: 39.25187 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1