(4aR,8aS)-6-(furan-2-carbonyl)-1-(4-methoxybenzoyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 521061
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2ccc(cc2)OC)[C@@H]2[C@@H](CN(C(=O)c3occc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c1-26-17-8-6-15(7-9-17)20(24)23-11-2-4-16-14-22(12-10-18(16)23)21(25)19-5-3-13-27-19/h3,5-9,13,16,18H,2,4,10-12,14H2,1H3/t16-,18+/m1/s1
• InChIKey: UQBQMZBXTAPRHI-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(furan-2-carbonyl)-1-(4-methoxybenzoyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(furan-2-carbonyl)-1-(4-methoxybenzoyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(2-furoyl)-1-(4-methoxybenzoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7320476
• LogD (pH = 7.4): 1.7320479
• Log P: 1.7320479
• 摩尔折射率: 101.4625 cm^3
• 极化性: 38.27982 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.52
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2