1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 621040
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(=O)n(cc2)CC)C1)CC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C19H30N4O3/c1-5-20-19(26)16-10-15(12-23(16)11-13(3)4)21-18(25)14-7-8-22(6-2)17(24)9-14/h7-9,13,15-16H,5-6,10-12H2,1-4H3,(H,20,26)(H,21,25)/t15-,16+/m1/s1
• InChIKey: BNSFMTDRUBPWNG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-isobutylpyrrolidin-3-yl}-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.235898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0969841
• LogD (pH = 7.4): -0.38045418
• Log P: 0.123763815
• 摩尔折射率: 102.036 cm^3
• 极化性: 38.95008 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.04
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7