(4aS,8aR)-6-(dimethyl-1,3-oxazole-4-carbonyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 317904
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)nc(oc1C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C19H25N5O3/c1-12-18(22-13(2)27-12)19(26)23-7-6-16-14(10-23)3-4-17(25)24(16)8-5-15-9-20-11-21-15/h9,11,14,16H,3-8,10H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: NVZLHSAUVDGDEQ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4176602
• LogD (pH = 7.4): -0.6806464
• Log P: -0.62864095
• 摩尔折射率: 98.9646 cm^3
• 极化性: 37.33445 Å^3
• 极化表面积: 95.33 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: -1.61
• LOG S: -1.84
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4