(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 525855
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(c1c2OCCc2ccc1)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C20H27N3O3/c1-21-9-11-23-17-7-10-22(13-15(17)5-6-18(23)24)20(25)16-4-2-3-14-8-12-26-19(14)16/h2-4,15,17,21H,5-13H2,1H3/t15-,17+/m0/s1
• InChIKey: AFLDRGGCJGYMFI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8663998
• LogD (pH = 7.4): -1.8150617
• Log P: 0.31431738
• 摩尔折射率: 99.7894 cm^3
• 极化性: 38.26018 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.47
• LOG S: -2.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4