N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 495422
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H26N4O2/c1-15-20(19-7-8-23-10-18(19)11-24-15)12-25-21(27)14-26-13-17(9-22(26)28)16-5-3-2-4-6-16/h2-6,11,17,23H,7-10,12-14H2,1H3,(H,25,27)
• InChIKey: IXKDDLNFQSLTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.187564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7548816
• LogD (pH = 7.4): -1.2226439
• Log P: 0.27396852
• 摩尔折射率: 108.1295 cm^3
• 极化性: 41.60188 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.23
• LOG S: -2.17
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5