N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 833966
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@H]1C[C@H](N(C1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CC1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-4-20-17(24)15-8-14(10-23(15)9-13-5-6-13)22-19(26)16-11(2)7-12(3)21-18(16)25/h7,13-15H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)/t14-,15-/m0/s1
• InChIKey: VKRRSLQPTBHHJZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(cyclopropylmethyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-(cyclopropylmethyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.034971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.394796
• LogD (pH = 7.4): -0.72585195
• Log P: -0.3228229
• 摩尔折射率: 100.7647 cm^3
• 极化性: 38.2284 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.84
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6