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

• ChemBase编号: 861999
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-13-11-16(21-14(2)20-13)19(25)22-9-7-17-15(12-22)5-6-18(24)23(17)8-4-10-26-3/h11,15,17H,4-10,12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: SSASRBMRCUXMRG-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.7093 cm^3
• 极化性: 37.492287 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06764638
• LogD (pH = 7.4): -0.0675425
• Log P: -0.067541175

Provided by Chembridge

• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.21