1-[(4aR,8aR)-4a-hydroxy-7-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 595547
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)COC)O)cc(oc1C)C(C)C
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1cc(oc1C)C(C)C)O
• InChI: InChI=1S/C20H30N2O5/c1-13(2)17-9-16(14(3)27-17)19(24)22-8-6-20(25)5-7-21(10-15(20)11-22)18(23)12-26-4/h9,13,15,25H,5-8,10-12H2,1-4H3/t15-,20-/m0/s1
• InChIKey: KMFYKXFFLHCABI-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(5-isopropyl-2-methylfuran-3-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(5-isopropyl-2-methyl-3-furoyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10639195
• LogD (pH = 7.4): -0.10639189
• Log P: -0.10639185
• 摩尔折射率: 101.6842 cm^3
• 极化性: 38.637302 Å^3
• 极化表面积: 83.22 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: 1.13
• LOG S: -2.92
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 4