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

• ChemBase编号: 562012
• 分子式: C17H28N4OS2
• 平均质量: 368.56042
• 单一同位素质量: 368.17045354
• SMILES: C12(N(CCCN(C(=O)CSc3nc(cs3)C)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C17H28N4OS2/c1-14-11-23-16(18-14)24-12-15(22)21-8-4-7-20(3)17(13-21)5-9-19(2)10-6-17/h11H,4-10,12-13H2,1-3H3
• InChIKey: ZBJIVROOEXDFFA-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 3,7-dimethyl-11-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 18.742247
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6377234
• LogD (pH = 7.4): -1.0147303
• Log P: 0.740589
• 摩尔折射率: 102.1941 cm^3
• 极化性: 39.689556 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.56
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3