2-methyl-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 708919
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)ccc1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H24N6O2/c1-14-20-21-22-25(14)16-5-3-4-15(12-16)18(27)24-10-8-19(9-11-24)7-6-17(26)23(2)13-19/h3-5,12H,6-11,13H2,1-2H3
• InChIKey: LXVIAYOAMTUMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3162701
• LogD (pH = 7.4): 0.31627065
• Log P: 0.31627065
• 摩尔折射率: 103.4675 cm^3
• 极化性: 38.444965 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.04
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2