9-(2-hydroxyethyl)-1-methyl-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 578464
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H27N7O2/c1-23-11-12-25(18-20-21-22-26(18)16-5-3-2-4-6-16)15-19(23)8-7-17(28)24(10-9-19)13-14-27/h2-6,27H,7-15H2,1H3
• InChIKey: VKXGMWKIMVYHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-(1-phenyl-1H-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0426137
• LogD (pH = 7.4): -0.27340424
• Log P: 0.47601894
• 摩尔折射率: 108.848 cm^3
• 极化性: 40.80442 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.5
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4