N-[(3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 628758
• 分子式: C15H25N3O3S2
• 平均质量: 359.5073
• 单一同位素质量: 359.13373368
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2c(ncs2)C)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C15H25N3O3S2/c1-4-5-12-8-18(9-13(12)17-23(3,20)21)15(19)7-6-14-11(2)16-10-22-14/h10,12-13,17H,4-9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: JHEYMDFMPHGLAL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.535799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45180207
• LogD (pH = 7.4): 0.45185348
• Log P: 0.45213902
• 摩尔折射率: 90.4998 cm^3
• 极化性: 35.99244 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6