(4aS,8aR)-N-(dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 571210
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(NC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)c(onc1C)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C17H26N4O4/c1-11-16(12(2)25-19-11)18-17(24)20-8-6-14-13(10-20)4-5-15(23)21(14)7-3-9-22/h13-14,22H,3-10H2,1-2H3,(H,18,24)/t13-,14+/m0/s1
• InChIKey: NVTNSEWXBWONAC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-(dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxypropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-N-(dimethyl-1,2-oxazol-4-yl)-1-(3-hydroxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N-(3,5-dimethylisoxazol-4-yl)-1-(3-hydroxypropyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.715372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0846542
• LogD (pH = 7.4): -1.0848371
• Log P: -1.0846373
• 摩尔折射率: 94.0944 cm^3
• 极化性: 34.752445 Å^3
• 极化表面积: 98.91 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: 2
• Log P: -0.63
• LOG S: -2.53
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4