1-[(4aR,8aR)-4a-hydroxy-7-[2-(2-methoxyphenoxy)ethyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 636675
• 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)CCOc1c(OC)cccc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCOc1ccccc1OC)O
• InChI: InChI=1S/C20H30N2O5/c1-25-15-19(23)22-10-8-20(24)7-9-21(13-16(20)14-22)11-12-27-18-6-4-3-5-17(18)26-2/h3-6,16,24H,7-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: OXBSVYLEJTZYEK-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(2-methoxyphenoxy)ethyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[2-(2-methoxyphenoxy)ethyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[2-(2-methoxyphenoxy)ethyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.694477
• LogD (pH = 7.4): -0.92212635
• Log P: -0.12794566
• 摩尔折射率: 101.9495 cm^3
• 极化性: 40.079456 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7