3-methyl-8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 631676
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H22N6O3/c1-22-12-18(27-17(22)26)8-3-10-24(11-9-18)16(25)14-6-4-13(5-7-14)15-19-21-23(2)20-15/h4-7H,3,8-12H2,1-2H3
• InChIKey: JAJZHOZROJGZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4987687
• LogD (pH = 7.4): 1.4987688
• Log P: 1.4987688
• 摩尔折射率: 121.4191 cm^3
• 极化性: 37.334034 Å^3
• 极化表面积: 93.45 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: 0
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 2