4-[(4-methanesulfonylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 454126
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(c1ccc(CN2CC3(N(CC2)C)CCN(C(=O)CC3)C)cc1)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H29N3O3S/c1-20-11-10-19(9-8-18(20)23)15-22(13-12-21(19)2)14-16-4-6-17(7-5-16)26(3,24)25/h4-7H,8-15H2,1-3H3
• InChIKey: LNVVACRRSWCHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methanesulfonylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-methanesulfonylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(methylsulfonyl)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7894373
• LogD (pH = 7.4): -0.18949394
• Log P: 0.11810805
• 摩尔折射率: 104.2652 cm^3
• 极化性: 41.20834 Å^3
• 极化表面积: 60.93 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: -0.44
• LOG S: -2.9
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3