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

• ChemBase编号: 526962
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cnc(C#N)cc2)C1)CCC)C(=O)N(CC)CC
• Canonical SMILES: CCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H27N5O2/c1-4-9-24-13-16(10-17(24)19(26)23(5-2)6-3)22-18(25)14-7-8-15(11-20)21-12-14/h7-8,12,16-17H,4-6,9-10,13H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: JUYYHGBECDSRIZ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90007544
• LogD (pH = 7.4): 0.6776815
• Log P: 0.961978
• 摩尔折射率: 100.0268 cm^3
• 极化性: 38.218975 Å^3
• 极化表面积: 89.33 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: 1.0
• LOG S: -2.92
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 7