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

• ChemBase编号: 718752
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(=O)[nH]cnc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cnc[nH]c1=O)CC
• InChI: InChI=1S/C19H29N5O3/c1-3-23(4-2)19(27)16-9-13(11-24(16)14-7-5-6-8-14)22-18(26)15-10-20-12-21-17(15)25/h10,12-14,16H,3-9,11H2,1-2H3,(H,22,26)(H,20,21,25)/t13-,16+/m1/s1
• InChIKey: YRJJHPQFPOUVRA-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.188248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7037377
• LogD (pH = 7.4): -0.9411448
• Log P: -0.43158972
• 摩尔折射率: 101.594 cm^3
• 极化性: 39.214634 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.89
• LOG S: -2.49
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6