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

• ChemBase编号: 478527
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(c2nc(ncc2)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ccnc(n1)C
• InChI: InChI=1S/C14H22N4O/c1-4-5-12-8-18(9-13(12)17-11(3)19)14-6-7-15-10(2)16-14/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,17,19)/t12-,13-/m1/s1
• InChIKey: AZCYDJOYDJWYJM-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.409855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90074104
• LogD (pH = 7.4): 1.71074
• Log P: 1.7441008
• 摩尔折射率: 75.6674 cm^3
• 极化性: 28.496983 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4