(4aS,8aR)-6-(2-methyl-1-benzofuran-7-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 399080
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C21H26N2O3/c1-3-10-23-18-9-11-22(13-16(18)7-8-19(23)24)21(25)17-6-4-5-15-12-14(2)26-20(15)17/h4-6,12,16,18H,3,7-11,13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: NDBKGUZRMFIQBO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methyl-1-benzofuran-7-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methyl-1-benzofuran-7-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-methyl-1-benzofuran-7-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.034518
• LogD (pH = 7.4): 2.0345187
• Log P: 2.0345187
• 摩尔折射率: 100.5556 cm^3
• 极化性: 39.311924 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.93
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3