8-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 611754
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc3c([nH]1)c(c(cc3)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2c([nH]1)c(C)c(cc2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-12-4-5-15-18(13(12)2)22-16(21-15)11-24-8-6-20(7-9-24)14(19(26)27)10-17(25)23(20)3/h4-5,14H,6-11H2,1-3H3,(H,21,22)(H,26,27)
• InChIKey: RYEBXRVXFROGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6345704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.403131
• LogD (pH = 7.4): -1.7339846
• Log P: -1.409071
• 摩尔折射率: 101.5137 cm^3
• 极化性: 40.21435 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3