1-[(4aR,8aR)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 383479
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H]2[C@@H](CN(C(=O)c3cc(OC)ccc3)CC2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C24H26N2O4/c1-30-20-11-5-9-18(15-20)23(28)25-14-12-21-19(16-25)10-6-13-26(21)24(29)22(27)17-7-3-2-4-8-17/h2-5,7-9,11,15,19,21H,6,10,12-14,16H2,1H3/t19-,21-/m1/s1
• InChIKey: QHHJLKGKNAPJNQ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-decahydro-1,6-naphthyridin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-octahydro-1,6-naphthyridin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(4aR*,8aR*)-6-(3-methoxybenzoyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5314598
• LogD (pH = 7.4): 2.53146
• Log P: 2.53146
• 摩尔折射率: 114.0131 cm^3
• 极化性: 43.491802 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.3
• LOG S: -3.43
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3