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

• ChemBase编号: 623394
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3c(cco3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1occc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-6-9-26-18(13)19(25)22-7-5-16-14(11-22)2-3-17(24)23(16)8-4-15-10-20-12-21-15/h6,9-10,12,14,16H,2-5,7-8,11H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: GFZYEMVTTAROOC-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49435982
• LogD (pH = 7.4): 0.24265388
• Log P: 0.2946593
• 摩尔折射率: 96.4689 cm^3
• 极化性: 36.422115 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4