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

• ChemBase编号: 675524
• 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)c2nccnc2)C1)CC1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC1CCCC1)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-24(4-2)20(27)18-11-16(14-25(18)13-15-7-5-6-8-15)23-19(26)17-12-21-9-10-22-17/h9-10,12,15-16,18H,3-8,11,13-14H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: RHHOVZMKKGSCPU-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7056922
• LogD (pH = 7.4): 0.046744935
• Log P: 0.67859364
• 摩尔折射率: 104.0197 cm^3
• 极化性: 40.289703 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7