(4aS,8aR)-6-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 536936
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cc(no3)O)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H26N4O4/c1-18-7-9-21-14-6-8-20(11-12(14)2-4-17(21)24)16(23)5-3-13-10-15(22)19-25-13/h10,12,14,18H,2-9,11H2,1H3,(H,19,22)/t12-,14+/m0/s1
• InChIKey: NOFOZOIYRFSVQK-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.969396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2236266
• LogD (pH = 7.4): -1.6516192
• Log P: -1.6478858
• 摩尔折射率: 92.4369 cm^3
• 极化性: 35.26689 Å^3
• 极化表面积: 98.91 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: 6
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.8
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6