(4aS,8aR)-6-(5-methyl-1,2-oxazole-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 553459
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)noc(c1)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C16H24N4O3/c1-11-9-13(18-23-11)16(22)19-7-5-14-12(10-19)3-4-15(21)20(14)8-6-17-2/h9,12,14,17H,3-8,10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: FHEQUGLEHBOJJR-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7986598
• LogD (pH = 7.4): -2.7473218
• Log P: -0.6179428
• 摩尔折射率: 86.2363 cm^3
• 极化性: 32.5179 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.57
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4