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

• ChemBase编号: 424227
• 分子式: C16H27N5OS2
• 平均质量: 369.54848
• 单一同位素质量: 369.16570251
• SMILES: s1c(nnc1C)SCC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H27N5OS2/c1-13-17-18-15(24-13)23-11-14(22)21-8-4-7-20(3)16(12-21)5-9-19(2)10-6-16/h4-12H2,1-3H3
• InChIKey: PRZHFQAZXYBOIZ-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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 3,7-dimethyl-11-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 18.73979
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.525235
• LogD (pH = 7.4): -1.9038987
• Log P: -0.15146314
• 摩尔折射率: 102.1661 cm^3
• 极化性: 38.852104 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3