N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 529477
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@H](C1)NC(=O)CCS(=O)(=O)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCS(=O)(=O)C)c1ccnc(n1)N)C
• InChI: InChI=1S/C15H25N5O3S/c1-10(2)11-8-20(13-4-6-17-15(16)19-13)9-12(11)18-14(21)5-7-24(3,22)23/h4,6,10-12H,5,7-9H2,1-3H3,(H,18,21)(H2,16,17,19)/t11-,12+/m1/s1
• InChIKey: UFPKIVNZMRRIIJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.966482
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.739169
• LogD (pH = 7.4): -0.6690915
• Log P: -0.42736787
• 摩尔折射率: 94.2273 cm^3
• 极化性: 35.80256 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.35
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 6