5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 548474
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(CC=C)(CC=C)CCC2)cc(c1C)C)N
• Canonical SMILES: C=CCC1(CCCN1C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)CC=C
• InChI: InChI=1S/C19H26N2O3S/c1-5-8-19(9-6-2)10-7-11-21(19)18(22)16-12-14(3)15(4)17(13-16)25(20,23)24/h5-6,12-13H,1-2,7-11H2,3-4H3,(H2,20,23,24)
• InChIKey: DKBTUZFZNAPNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-[(2,2-diallylpyrrolidin-1-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3332586
• LogD (pH = 7.4): 3.3326225
• Log P: 3.3332672
• 摩尔折射率: 102.1063 cm^3
• 极化性: 39.16786 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.47
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6