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

• ChemBase编号: 329038
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c([nH]c2c1ccc(c2)C)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nc3c([nH]2)cc(cc3)C)CCC1=O
• InChI: InChI=1S/C20H28N4O/c1-3-24-14-20(7-6-19(24)25)8-10-23(11-9-20)13-18-21-16-5-4-15(2)12-17(16)22-18/h4-5,12H,3,6-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: QYZBXGUTXGCCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.69329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.019324893
• LogD (pH = 7.4): 1.6605613
• Log P: 2.0288398
• 摩尔折射率: 99.7901 cm^3
• 极化性: 39.798885 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3