1-[(4aS,8aS)-4a-hydroxy-7-(5-methoxyfuran-2-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 565626
• 分子式: C17H24N2O6
• 平均质量: 352.38226
• 单一同位素质量: 352.1634365
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(o1)OC)O
• InChI: InChI=1S/C17H24N2O6/c1-23-11-14(20)18-7-5-17(22)6-8-19(10-12(17)9-18)16(21)13-3-4-15(24-2)25-13/h3-4,12,22H,5-11H2,1-2H3/t12-,17-/m0/s1
• InChIKey: VQBXMCIPBIPRIV-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(5-methoxyfuran-2-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(5-methoxyfuran-2-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aS*,8aS*)-2-(methoxyacetyl)-7-(5-methoxy-2-furoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5413889
• LogD (pH = 7.4): -1.5413889
• Log P: -1.5413889
• 摩尔折射率: 87.9832 cm^3
• 极化性: 34.031647 Å^3
• 极化表面积: 92.45 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: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 4