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

• ChemBase编号: 368928
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncc(nc2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cnc(cn1)C)CC
• InChI: InChI=1S/C20H31N5O2/c1-4-24(5-2)20(27)18-10-15(13-25(18)16-8-6-7-9-16)23-19(26)17-12-21-14(3)11-22-17/h11-12,15-16,18H,4-10,13H2,1-3H3,(H,23,26)/t15-,18+/m1/s1
• InChIKey: YLYDIMHURBKNPC-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9642935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6750156
• LogD (pH = 7.4): 0.026901077
• Log P: 0.4949511
• 摩尔折射率: 103.8804 cm^3
• 极化性: 40.214714 Å^3
• 极化表面积: 78.43 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: 1.3
• LOG S: -3.03
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6