1-[(4aR,8aR)-7-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 637356
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cnc(nc1)c1occc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)c1ccco1)O
• InChI: InChI=1S/C20H26N4O4/c1-27-14-18(25)24-7-5-20(26)4-6-23(12-16(20)13-24)11-15-9-21-19(22-10-15)17-3-2-8-28-17/h2-3,8-10,16,26H,4-7,11-14H2,1H3/t16-,20-/m1/s1
• InChIKey: QOBPIORDQODNRB-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-{[2-(2-furyl)pyrimidin-5-yl]methyl}-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8444786
• LogD (pH = 7.4): -1.1013887
• Log P: -0.5387043
• 摩尔折射率: 114.013 cm^3
• 极化性: 40.407043 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.76
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5