3-methyl-N-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 743184
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1cc(n3nnnc3)ccc1C)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C18H23N7O3/c1-13-4-5-14(25-12-19-21-22-25)10-15(13)20-16(26)24-8-3-6-18(7-9-24)11-23(2)17(27)28-18/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,26)
• InChIKey: OLTZPOXGHFWWAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: 3-methyl-N-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: 3-methyl-N-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.285906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0182065
• LogD (pH = 7.4): 1.018206
• Log P: 1.0182066
• 摩尔折射率: 105.2783 cm^3
• 极化性: 38.68589 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.5
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 2