7-methyl-2-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 706479
• 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)N2CC3(C(=O)N(CCC3)C)CC2)ccc1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H22N6O2/c1-13-19-20-21-24(13)15-6-3-5-14(11-15)16(25)23-10-8-18(12-23)7-4-9-22(2)17(18)26/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: AJOSIZLCBXVNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3836357
• LogD (pH = 7.4): 0.38363636
• Log P: 0.38363636
• 摩尔折射率: 98.9183 cm^3
• 极化性: 36.609715 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: -0.31
• LOG S: -2.83
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2