(4aS,8aR)-6-[(4-oxo-4H-chromen-3-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 577039
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-2-10-23-18-9-11-22(12-15(18)7-8-20(23)24)13-16-14-26-19-6-4-3-5-17(19)21(16)25/h3-6,14-15,18H,2,7-13H2,1H3/t15-,18+/m0/s1
• InChIKey: PZFADYRXTMSISW-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.050496463
• LogD (pH = 7.4): 1.5680933
• Log P: 1.8976021
• 摩尔折射率: 100.7817 cm^3
• 极化性: 38.984997 Å^3
• 极化表面积: 49.85 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: 3.02
• LOG S: -4.36
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4