9-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 464531
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nc3c([nH]2)c(C)c(cc3)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-15-3-4-17-20(16(15)2)23-18(22-17)13-24-9-7-21(8-10-24)6-5-19(27)25(14-21)11-12-26/h3-4,26H,5-14H2,1-2H3,(H,22,23)
• InChIKey: KQFBAZDUNHQSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.074219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48263332
• LogD (pH = 7.4): 1.136367
• Log P: 1.4953513
• 摩尔折射率: 106.375 cm^3
• 极化性: 42.166054 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4