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

• ChemBase编号: 504995
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2nccnc2)C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H27N5O2/c1-4-9-22-12-13(10-15(22)17(24)21(5-2)6-3)20-16(23)14-11-18-7-8-19-14/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3,(H,20,23)/t13-,15-/m0/s1
• InChIKey: IQTIGXRQUJYMKU-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8734051
• LogD (pH = 7.4): -0.3491834
• Log P: -0.11179059
• 摩尔折射率: 92.1483 cm^3
• 极化性: 35.50024 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: 0.4
• LOG S: -1.97
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7