1-methyl-4-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 591934
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CSCc2c(C)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C20H29N3O2S/c1-16-5-3-4-6-17(16)13-26-14-19(25)23-12-11-22(2)20(15-23)8-7-18(24)21-10-9-20/h3-6H,7-15H2,1-2H3,(H,21,24)
• InChIKey: KSNIVAJQHYQWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[(2-methylbenzyl)thio]acetyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.602757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82607585
• LogD (pH = 7.4): 0.8632779
• Log P: 1.3042358
• 摩尔折射率: 107.2067 cm^3
• 极化性: 41.582386 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4