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

• ChemBase编号: 861573
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: N1(c2nc(ncc2)C)C[C@@H]([C@H](C1)CCC)NC(=O)CCS(=O)(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)c1ccnc(n1)C
• InChI: InChI=1S/C16H26N4O3S/c1-4-5-13-10-20(15-6-8-17-12(2)18-15)11-14(13)19-16(21)7-9-24(3,22)23/h6,8,13-14H,4-5,7,9-11H2,1-3H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: JGCUOWRTECSTIQ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.006959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25065878
• LogD (pH = 7.4): 0.56274843
• Log P: 0.5961553
• 摩尔折射率: 94.2577 cm^3
• 极化性: 36.401905 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.34
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7