(4aS,8aR)-6-(2-ethylpyrimidine-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 836474
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(nc3)CC)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C19H28N4O3/c1-3-17-20-11-15(12-21-17)19(25)22-9-7-16-14(13-22)5-6-18(24)23(16)8-4-10-26-2/h11-12,14,16H,3-10,13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DXFDTGVUJWAJTP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-ethylpyrimidine-5-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-ethylpyrimidine-5-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-ethylpyrimidin-5-yl)carbonyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0064248824
• LogD (pH = 7.4): -0.006412376
• Log P: -0.0064122165
• 摩尔折射率: 99.1167 cm^3
• 极化性: 37.563534 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.76
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6