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

• ChemBase编号: 762706
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)c(occ1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-16(6-9-26-13)19(25)22-7-5-17-14(11-22)2-3-18(24)23(17)8-4-15-10-20-12-21-15/h6,9-10,12,14,17H,2-5,7-8,11H2,1H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: VYNUSKRPAZGPDF-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methylfuran-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methyl-3-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): -0.72822106
• LogD (pH = 7.4): 0.008792688
• Log P: 0.06079811
• 摩尔折射率: 96.6999 cm^3
• 极化性: 36.421303 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: 0.61
• LOG S: -2.32
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4