3-methoxy-1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 544091
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)Cn2c(=O)c(ccc2)OC)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N3O5/c1-24-14-5-3-6-19(17(14)23)12-15(21)20-7-2-4-13(20)16(22)18-8-10-25-11-9-18/h3,5-6,13H,2,4,7-12H2,1H3/t13-/m0/s1
• InChIKey: FVMZKCYCGQLHQV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• 摩尔折射率: 91.4218 cm^3
• 极化性: 34.48779 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.166922
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2574201
• LogD (pH = 7.4): -1.2574201
• Log P: -1.2574201

Provided by Chembridge

• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.43