(4aS,8aR)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 441050
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)c3occc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-2-8-24-17-7-9-23(14-16(17)5-6-19(24)25)13-15-11-21-20(22-12-15)18-4-3-10-26-18/h3-4,10-12,16-17H,2,5-9,13-14H2,1H3/t16-,17+/m0/s1
• InChIKey: TXOYJUMXCCWBMX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[2-(2-furyl)pyrimidin-5-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): -0.8738928
• LogD (pH = 7.4): 0.9176192
• Log P: 1.8156915
• 摩尔折射率: 110.702 cm^3
• 极化性: 39.066887 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.32
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5