(4aR,8aR)-2-cyclobutanecarbonyl-7-{[3-(2-hydroxyethoxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 842938
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(OCCO)ccc1)O
• Canonical SMILES: OCCOc1cccc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C22H32N2O4/c25-11-12-28-20-6-1-3-17(13-20)14-23-9-7-22(27)8-10-24(16-19(22)15-23)21(26)18-4-2-5-18/h1,3,6,13,18-19,25,27H,2,4-5,7-12,14-16H2/t19-,22-/m1/s1
• InChIKey: DIJILEWZTFIYRX-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[3-(2-hydroxyethoxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-{[3-(2-hydroxyethoxy)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[3-(2-hydroxyethoxy)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.3118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0440953
• LogD (pH = 7.4): -0.27162826
• Log P: 0.66086227
• 摩尔折射率: 107.849 cm^3
• 极化性: 42.26042 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.44
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6