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

• ChemBase编号: 720916
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2ncc(nc2)C)C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H29N5O2/c1-5-8-23-12-14(9-16(23)18(25)22(6-2)7-3)21-17(24)15-11-19-13(4)10-20-15/h10-11,14,16H,5-9,12H2,1-4H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: GHKIAZCCMSOLCR-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7637495
• LogD (pH = 7.4): -0.22742787
• Log P: 0.019579578
• 摩尔折射率: 96.7398 cm^3
• 极化性: 37.262306 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: 0.86
• LOG S: -2.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7