8-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 485094
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCC(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1=O)CCN(CC2)C(=O)CCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-10-16-17(11-15(14)2)23-18(22-16)4-5-19(26)25-8-6-21(7-9-25)12-20(27)24(3)13-21/h10-11H,4-9,12-13H2,1-3H3,(H,22,23)
• InChIKey: ZMDJTPXYJUKTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.3033085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7328979
• LogD (pH = 7.4): 1.2977347
• Log P: 1.3146584
• 摩尔折射率: 104.5616 cm^3
• 极化性: 41.224445 Å^3
• 极化表面积: 69.3 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: 2.21
• LOG S: -3.77
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3