N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 520824
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c2c(cnc1C)CNCC2)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H24N4O2/c1-11-15(14-5-6-18-8-13(14)9-19-11)10-20-17(23)12(2)21-7-3-4-16(21)22/h9,12,18H,3-8,10H2,1-2H3,(H,20,23)
• InChIKey: WEIOZGGIVFTYBZ-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-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.101571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6848938
• LogD (pH = 7.4): -2.152656
• Log P: -0.656044
• 摩尔折射率: 88.0568 cm^3
• 极化性: 33.861107 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -0.55
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4