(2S)-N-ethyl-1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 446809
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C15H21N3O3/c1-3-11-8-10(9-13(19)17-11)15(21)18-7-5-6-12(18)14(20)16-4-2/h8-9,12H,3-7H2,1-2H3,(H,16,20)(H,17,19)/t12-/m0/s1
• InChIKey: QZGYICDHHNZVNI-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-1-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-ethyl-1-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.937889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31380337
• LogD (pH = 7.4): -0.31391263
• Log P: -0.31380114
• 摩尔折射率: 80.8416 cm^3
• 极化性: 30.078526 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.75
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4