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

• ChemBase编号: 410765
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1c(nccc1)OC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccnc1OC)O
• InChI: InChI=1S/C18H27N3O4/c1-24-13-16(22)21-9-6-18(23)5-8-20(11-15(18)12-21)10-14-4-3-7-19-17(14)25-2/h3-4,7,15,23H,5-6,8-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: MTYUQZHELJBXLL-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2-methoxypyridin-3-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2-methoxypyridin-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(2-methoxypyridin-3-yl)methyl]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): -2.7637908
• LogD (pH = 7.4): -1.0871583
• Log P: -0.670737
• 摩尔折射率: 94.1665 cm^3
• 极化性: 36.666656 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.68
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5