6-cyano-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 741995
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnc(C#N)cc2)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H25N5O3/c1-4-17(25)24-12-15(9-16(24)19(27)23(5-2)6-3)22-18(26)13-7-8-14(10-20)21-11-13/h7-8,11,15-16H,4-6,9,12H2,1-3H3,(H,22,26)/t15-,16+/m1/s1
• InChIKey: GNSCJANQFFKKKN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propionylpyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.705964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.010077318
• LogD (pH = 7.4): 0.010077662
• Log P: 0.010077858
• 摩尔折射率: 99.6523 cm^3
• 极化性: 37.94341 Å^3
• 极化表面积: 106.4 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: 0.11
• LOG S: -3.58
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 6