1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 784321
• 分子式: C15H27N7OS
• 平均质量: 353.48618
• 单一同位素质量: 353.19977952
• SMILES: c1(n(nnn1)C)SCC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CSc1nnnn1C
• InChI: InChI=1S/C15H27N7OS/c1-19-9-5-15(6-10-19)12-22(8-4-7-20(15)2)13(23)11-24-14-16-17-18-21(14)3/h4-12H2,1-3H3
• InChIKey: LBONSBOYXHEPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• 别名: 3,7-dimethyl-11-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 18.719982
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.0447617
• LogD (pH = 7.4): -2.423107
• Log P: -0.6701081
• 摩尔折射率: 109.8708 cm^3
• 极化性: 37.007885 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.74
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3