N-[(3R,4S)-4-cyclopropyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 712922
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H24N4O3S/c1-3-4-14-12(7-17-10-18-14)16(21)20-8-13(11-5-6-11)15(9-20)19-24(2,22)23/h7,10-11,13,15,19H,3-6,8-9H2,1-2H3/t13-,15+/m1/s1
• InChIKey: WCHKDMDFUMAYBY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.395528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16352947
• LogD (pH = 7.4): -0.16389728
• Log P: -0.16350855
• 摩尔折射率: 90.7385 cm^3
• 极化性: 35.48105 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.86
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5