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

• ChemBase编号: 825498
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cc(c(cc1)OC)OC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C20H30N2O5/c1-25-14-19(23)22-9-7-20(24)6-8-21(12-16(20)13-22)11-15-4-5-17(26-2)18(10-15)27-3/h4-5,10,16,24H,6-9,11-14H2,1-3H3/t16-,20-/m1/s1
• InChIKey: IATIDTCBVIPOBI-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(3,4-dimethoxyphenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(3,4-dimethoxyphenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(3,4-dimethoxybenzyl)-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): -2.6563368
• LogD (pH = 7.4): -0.894106
• Log P: -0.20519343
• 摩尔折射率: 102.4731 cm^3
• 极化性: 40.074917 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.43
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6