(4aS,8aR)-6-[6-(morpholin-4-yl)pyrimidin-4-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 664777
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1([C@H]2[C@H](CN(c3cc(N4CCOCC4)ncn3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c1-2-6-24-16-5-7-23(13-15(16)3-4-19(24)25)18-12-17(20-14-21-18)22-8-10-26-11-9-22/h12,14-16H,2-11,13H2,1H3/t15-,16+/m0/s1
• InChIKey: DOSTXSBVGUYLJK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.916 cm^3
• 极化性: 38.16934 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35199875
• LogD (pH = 7.4): 1.5311899
• Log P: 1.6408334

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.8