N-[(3S,4R)-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 742605
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H28N4O3/c1-10(2)15-8-22(9-16(15)21-13(5)23)17(24)7-6-14-11(3)19-18(25)20-12(14)4/h10,15-16H,6-9H2,1-5H3,(H,21,23)(H,19,20,25)/t15-,16+/m0/s1
• InChIKey: PMCZYEYUKQFYMC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.36122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5913919
• LogD (pH = 7.4): 0.5913984
• Log P: 0.59139895
• 摩尔折射率: 94.8826 cm^3
• 极化性: 36.49963 Å^3
• 极化表面积: 95.42 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: 2
• Log P: -0.9
• LOG S: -2.28
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5