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

• ChemBase编号: 854466
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H24N6O2/c1-26-13-12-22-10-5-8-18(16(22)25)9-11-23(14-18)17-19-20-21-24(17)15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: ZBKHOAISGXQIHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7078971
• LogD (pH = 7.4): 1.7078975
• Log P: 1.7078975
• 摩尔折射率: 100.5512 cm^3
• 极化性: 37.509743 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.68
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5