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

• ChemBase编号: 840231
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C(C)C
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccnc(n1)N
• InChI: InChI=1S/C17H26N6O2/c1-11(2)12-8-23(14-5-6-19-17(18)21-14)9-13(12)20-15(24)10-22-7-3-4-16(22)25/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,20,24)(H2,18,19,21)/t12-,13+/m1/s1
• InChIKey: YARNVRVZZMMMRJ-OLZOCXBDSA-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]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-isopropylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.01271
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1833324
• LogD (pH = 7.4): -0.11325494
• Log P: 0.12846868
• 摩尔折射率: 96.2325 cm^3
• 极化性: 35.761154 Å^3
• 极化表面积: 104.45 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.31
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5