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

• ChemBase编号: 582180
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H23N5O3/c1-10-13(12-4-5-18-6-11(12)7-19-10)8-20-14(23)9-22-15(24)17(2,3)21-16(22)25/h7,18H,4-6,8-9H2,1-3H3,(H,20,23)(H,21,25)
• InChIKey: CUXVGYJNBFGDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.194025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1227317
• LogD (pH = 7.4): -2.590561
• Log P: -1.0938894
• 摩尔折射率: 91.5583 cm^3
• 极化性: 35.11633 Å^3
• 极化表面积: 103.43 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: 5
• 质子供体: 3
• Log P: -1.34
• LOG S: -0.58
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 4