N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase编号: 323205
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: S(=O)(=O)(N[C@H]1CN(c2nc(ncc2)N)C[C@@H]1CCC)N1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)c1ccnc(n1)N
• InChI: InChI=1S/C15H26N6O2S/c1-2-5-12-10-20(14-6-7-17-15(16)18-14)11-13(12)19-24(22,23)21-8-3-4-9-21/h6-7,12-13,19H,2-5,8-11H2,1H3,(H2,16,17,18)/t12-,13-/m0/s1
• InChIKey: RWBXOACSBMLJMQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• 别名: N-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.414889
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.47898087
• LogD (pH = 7.4): 0.5907511
• Log P: 0.83275646
• 摩尔折射率: 95.3995 cm^3
• 极化性: 36.49872 Å^3
• 极化表面积: 104.45 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: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4