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-(thiophen-3-yl)acetamide

• ChemBase编号: 337356
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: N1(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1ccsc1)NCc1c(C)ncc2c1CCN(C2)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H27N3O2S/c1-15-22(12-26-23(28)10-17-5-7-30-14-17)20-4-6-27(13-19(20)11-25-15)24(29)21-9-16-2-3-18(21)8-16/h2-3,5,7,11,14,16,18,21H,4,6,8-10,12-13H2,1H3,(H,26,28)/t16-,18+,21-/m1/s1
• InChIKey: IJBHDIMXNWKXIO-PLMTUMEDSA-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-(thiophen-3-yl)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-(thiophen-3-yl)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-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.059261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9010059
• LogD (pH = 7.4): 2.0691705
• Log P: 2.071844
• 摩尔折射率: 119.3738 cm^3
• 极化性: 45.202183 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: 1.11
• LOG S: -5.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5