N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 736135
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(=O)[nH]cnc2)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1cnc[nH]c1=O)CC
• InChI: InChI=1S/C18H29N5O3/c1-5-22(6-2)18(26)15-7-13(10-23(15)9-12(3)4)21-17(25)14-8-19-11-20-16(14)24/h8,11-13,15H,5-7,9-10H2,1-4H3,(H,21,25)(H,19,20,24)/t13-,15+/m1/s1
• InChIKey: SWJHECUJPJQAHC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-isobutylpyrrolidin-3-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.18189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7298944
• LogD (pH = 7.4): -0.9766553
• Log P: -0.5334629
• 摩尔折射率: 98.925 cm^3
• 极化性: 38.098873 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.32
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7