N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 491423
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1nccnc1)CC
• InChI: InChI=1S/C19H27N5O3/c1-3-23(4-2)19(27)16-10-14(12-24(16)18(26)13-6-5-7-13)22-17(25)15-11-20-8-9-21-15/h8-9,11,13-14,16H,3-7,10,12H2,1-2H3,(H,22,25)/t14-,16+/m1/s1
• InChIKey: ITTPMKCUUHQWHC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3R,5S)-1-(cyclobutylcarbonyl)-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.6164875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53986216
• LogD (pH = 7.4): -0.539862
• Log P: -0.53986174
• 摩尔折射率: 99.1471 cm^3
• 极化性: 38.179596 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.08
• LOG S: -3.16
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6