N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 522035
• 分子式: C12H21N3O2S2
• 平均质量: 303.44404
• 单一同位素质量: 303.10751893
• SMILES: c1(sc(nc1C)C)CN1CC(CNS(=O)(=O)C)CC1
• Canonical SMILES: Cc1nc(c(s1)CN1CCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C12H21N3O2S2/c1-9-12(18-10(2)14-9)8-15-5-4-11(7-15)6-13-19(3,16)17/h11,13H,4-8H2,1-3H3
• InChIKey: RFHUBFWZGDEGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.296172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0907285
• LogD (pH = 7.4): -1.316661
• Log P: -0.45703828
• 摩尔折射率: 77.1702 cm^3
• 极化性: 30.674856 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.94
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4