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

• ChemBase编号: 657767
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C12(N(CCCN(C(=O)CSc3c(C)cccc3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C20H31N3OS/c1-17-7-4-5-8-18(17)25-15-19(24)23-12-6-11-22(3)20(16-23)9-13-21(2)14-10-20/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: PKBSKDNEXFSWST-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-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: 3,7-dimethyl-11-{[(2-methylphenyl)thio]acetyl}-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 18.828806
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6281414
• LogD (pH = 7.4): 0.00470217
• Log P: 1.7795974
• 摩尔折射率: 107.9621 cm^3
• 极化性: 41.893562 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3