1-[(4aR,8aR)-7-{[3-(furan-2-yl)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 627359
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cc(c2occc2)ccc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc(c1)c1ccco1)O
• InChI: InChI=1S/C22H28N2O4/c1-27-16-21(25)24-10-8-22(26)7-9-23(14-19(22)15-24)13-17-4-2-5-18(12-17)20-6-3-11-28-20/h2-6,11-12,19,26H,7-10,13-16H2,1H3/t19-,22-/m1/s1
• InChIKey: PYAHYYOIPLKPTJ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[3-(furan-2-yl)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[3-(furan-2-yl)phenyl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[3-(2-furyl)benzyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0710852
• LogD (pH = 7.4): -0.32271537
• Log P: 0.8176211
• 摩尔折射率: 107.0738 cm^3
• 极化性: 42.825985 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5