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

• ChemBase编号: 557274
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S(=O)(=O)(N[C@H]1CN(c2nc(ncc2)C)C[C@@H]1CCC)N1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCC1)c1ccnc(n1)C
• InChI: InChI=1S/C16H27N5O2S/c1-3-6-14-11-20(16-7-8-17-13(2)18-16)12-15(14)19-24(22,23)21-9-4-5-10-21/h7-8,14-15,19H,3-6,9-12H2,1-2H3/t14-,15-/m0/s1
• InChIKey: MYZYMWCXICRNLL-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.38
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.71

JChem

• 摩尔折射率: 95.3775 cm^3
• 极化性: 37.10384 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
• Acid pKa: 10.413682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85894316
• LogD (pH = 7.4): 1.6720959
• Log P: 1.7058691