N-[(3S,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 539866
• 分子式: C15H27N3O2S2
• 平均质量: 345.52378
• 单一同位素质量: 345.15446912
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2sc(nc2CC)C)C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1sc(nc1CC)C
• InChI: InChI=1S/C15H27N3O2S2/c1-5-7-12-8-18(9-14(12)17-22(4,19)20)10-15-13(6-2)16-11(3)21-15/h12,14,17H,5-10H2,1-4H3/t12-,14-/m1/s1
• InChIKey: ZMKKJCFPBAPQLT-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.595982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0620928
• LogD (pH = 7.4): 0.7078299
• Log P: 1.4944099
• 摩尔折射率: 90.4319 cm^3
• 极化性: 36.172935 Å^3
• 极化表面积: 62.3 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: 2.17
• LOG S: -2.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6