N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 861543
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1c(nc(nc1C)O)C)C1CC1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H26N4O3/c1-10-14(11(2)20-18(25)19-10)6-7-17(24)21-16-9-22(12(3)23)8-15(16)13-4-5-13/h13,15-16H,4-9H2,1-3H3,(H,21,24)(H,19,20,25)/t15-,16+/m1/s1
• InChIKey: NLZAEZYSBSIIHT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3587475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12766609
• LogD (pH = 7.4): 0.12767248
• Log P: 0.12767304
• 摩尔折射率: 93.0804 cm^3
• 极化性: 35.78184 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: -1.51
• LOG S: -1.75
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5