1-(2-methoxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 378562
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)NCc2c3c(cnc2C)CNCC3)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H26N4O3/c1-12-16(15-3-4-19-8-14(15)9-20-12)10-21-18(24)13-7-17(23)22(11-13)5-6-25-2/h9,13,19H,3-8,10-11H2,1-2H3,(H,21,24)
• InChIKey: JOYRMJILMCGYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.287542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.399966
• LogD (pH = 7.4): -2.8677282
• Log P: -1.3711151
• 摩尔折射率: 94.6077 cm^3
• 极化性: 36.41099 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.87
• LOG S: -0.14
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6