2-methyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 766995
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)ccc1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H22N6O2/c1-13-19-20-21-24(13)15-5-3-4-14(10-15)17(26)23-8-6-18(7-9-23)11-16(25)22(2)12-18/h3-5,10H,6-9,11-12H2,1-2H3
• InChIKey: BXEHTROSHHPOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12829858
• LogD (pH = 7.4): -0.12829801
• Log P: -0.12829801
• 摩尔折射率: 98.8665 cm^3
• 极化性: 36.609722 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: -0.41
• LOG S: -2.74
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2