N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 389305
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)NCC)c(=O)[nH]cnc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H23N5O3/c1-2-21-19(27)16-8-14(11-24(16)10-13-6-4-3-5-7-13)23-18(26)15-9-20-12-22-17(15)25/h3-7,9,12,14,16H,2,8,10-11H2,1H3,(H,21,27)(H,23,26)(H,20,22,25)/t14-,16-/m0/s1
• InChIKey: SDQBQNPGOSZADT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{(3S,5S)-1-benzyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.1573105
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8911141
• LogD (pH = 7.4): -0.54607904
• Log P: -0.39900562
• 摩尔折射率: 100.1481 cm^3
• 极化性: 38.4724 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.65
• LOG S: -1.79
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6