N-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 861145
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: N1(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H29N3O2S/c1-17-24(14-28-25(30)16-32-21-5-3-2-4-6-21)22-9-10-29(15-20(22)13-27-17)26(31)23-12-18-7-8-19(23)11-18/h2-8,13,18-19,23H,9-12,14-16H2,1H3,(H,28,30)/t18-,19+,23-/m1/s1
• InChIKey: KDMVHDCJGKAWLQ-SELNLUPBSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-({7-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.015099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2776828
• LogD (pH = 7.4): 2.4458468
• Log P: 2.4485204
• 摩尔折射率: 129.9515 cm^3
• 极化性: 49.595688 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6