N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 381380
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H25N3O2S/c1-15-20(12-24-21(26)10-16-7-9-28-14-16)19-6-8-25(13-18(19)11-23-15)22(27)17-4-2-3-5-17/h4,7,9,11,14H,2-3,5-6,8,10,12-13H2,1H3,(H,24,26)
• InChIKey: JPAKDXSRCKXREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-(cyclopent-1-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-(1-cyclopenten-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0719795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0030265
• LogD (pH = 7.4): 2.171168
• Log P: 2.1738412
• 摩尔折射率: 111.8381 cm^3
• 极化性: 42.248695 Å^3
• 极化表面积: 62.3 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: 1.5
• LOG S: -5.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5