benzyl N-[1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate

• ChemBase编号: 590871
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)c1cccn(c1=O)C)OCc1ccccc1
• InChI: InChI=1S/C19H21N3O4/c1-21-10-5-8-16(17(21)23)18(24)22-11-9-15(12-22)20-19(25)26-13-14-6-3-2-4-7-14/h2-8,10,15H,9,11-13H2,1H3,(H,20,25)
• InChIKey: FSCLXXSPLJNHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
• IUPAC传统名: benzyl N-[1-(1-methyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
• 别名: benzyl {1-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidin-3-yl}carbamate

理论计算性质

JChem

• Acid pKa: 14.398996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78201914
• LogD (pH = 7.4): 0.78201944
• Log P: 0.7820195
• 摩尔折射率: 96.8283 cm^3
• 极化性: 36.67234 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.21
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5