(3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-N,N-dimethyl-4-propylpyrrolidine-1-sulfonamide

• ChemBase编号: 683941
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: S(=O)(=O)(N1C[C@H](Nc2nc(ncc2C)C)[C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1nc(C)ncc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H27N5O2S/c1-6-7-13-9-20(23(21,22)19(4)5)10-14(13)18-15-11(2)8-16-12(3)17-15/h8,13-14H,6-7,9-10H2,1-5H3,(H,16,17,18)/t13-,14-/m0/s1
• InChIKey: UWHRGFJNDJFHBP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-N,N-dimethyl-4-propylpyrrolidine-1-sulfonamide
• IUPAC传统名: (3R,4S)-3-[(2,5-dimethylpyrimidin-4-yl)amino]-N,N-dimethyl-4-propylpyrrolidine-1-sulfonamide
• 别名: (3R*,4S*)-3-[(2,5-dimethyl-4-pyrimidinyl)amino]-N,N-dimethyl-4-propyl-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 19.483685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6634052
• LogD (pH = 7.4): 1.3944088
• Log P: 1.4203979
• 摩尔折射率: 93.5396 cm^3
• 极化性: 35.914284 Å^3
• 极化表面积: 78.43 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: 1.01
• LOG S: -2.55
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4