5-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 415804
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)C2(COC)CCC2)CC(Cc2c[nH]c(=O)cc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(C1)Cc1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H24N2O3/c1-22-12-17(6-2-7-17)16(21)19-8-5-14(11-19)9-13-3-4-15(20)18-10-13/h3-4,10,14H,2,5-9,11-12H2,1H3,(H,18,20)
• InChIKey: IMMVOLWXTCICRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-({1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl}methyl)-1H-pyridin-2-one
• 别名: 5-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.642125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6824964
• LogD (pH = 7.4): 0.6824752
• Log P: 0.68249726
• 摩尔折射率: 85.2231 cm^3
• 极化性: 32.493904 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.81
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5