(2S,4S)-N-ethyl-4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamido]-1-propylpyrrolidine-2-carboxamide

• ChemBase编号: 661255
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1c(nc(nc1C)O)C)CCC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H31N5O3/c1-5-9-24-11-14(10-16(24)18(26)20-6-2)23-17(25)8-7-15-12(3)21-19(27)22-13(15)4/h14,16H,5-11H2,1-4H3,(H,20,26)(H,23,25)(H,21,22,27)/t14-,16-/m0/s1
• InChIKey: NUZQVDJHXOSAGE-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamido]-1-propylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamido]-1-propylpyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]amino}-1-propyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.356986
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4195354
• LogD (pH = 7.4): 0.1843473
• Log P: 0.49640465
• 摩尔折射率: 103.6154 cm^3
• 极化性: 39.863777 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.9
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 8