6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 402377
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(=O)C)C[C@H](Nc2nc(C(=O)N(C)C)cnc2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1cncc(n1)C(=O)N(C)C)C(=O)C
• InChI: InChI=1S/C16H25N5O2/c1-5-6-12-9-21(11(2)22)10-14(12)19-15-8-17-7-13(18-15)16(23)20(3)4/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,18,19)/t12-,14-/m0/s1
• InChIKey: HAPKNJLMMNWJAG-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]amino}-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.585243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14881924
• LogD (pH = 7.4): -0.14881901
• Log P: -0.14881901
• 摩尔折射率: 89.2266 cm^3
• 极化性: 33.288925 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.82
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5