2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 749385
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2nc3c([nH]2)c(c(cc3)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H30N4O2/c1-15-5-6-17-19(16(15)2)23-18(22-17)13-24-10-8-21(14-24)7-4-9-25(20(21)26)11-12-27-3/h5-6H,4,7-14H2,1-3H3,(H,22,23)
• InChIKey: CLQHNIPBRKXBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.074383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3593072
• LogD (pH = 7.4): 1.3948467
• Log P: 2.2058434
• 摩尔折射率: 106.577 cm^3
• 极化性: 42.23955 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.34
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5