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

• ChemBase编号: 554732
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2ncc(nc2)C)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ncc(nc1)C
• InChI: InChI=1S/C18H27N5O3/c1-5-16(24)23-11-13(8-15(23)18(26)22(6-2)7-3)21-17(25)14-10-19-12(4)9-20-14/h9-10,13,15H,5-8,11H2,1-4H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: DBQPXEZFXNUPIT-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93232214
• LogD (pH = 7.4): -0.9323207
• Log P: -0.9323206
• 摩尔折射率: 96.3653 cm^3
• 极化性: 36.99011 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: -0.02
• LOG S: -3.13
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6