(4aR,8aR)-2-cyclobutanecarbonyl-7-[(3,4-dichlorophenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 457436
• 分子式: C20H26Cl2N2O2
• 平均质量: 397.33864
• 单一同位素质量: 396.13713344
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c(c1)Cl)Cl)O)C1CCC1
• InChI: InChI=1S/C20H26Cl2N2O2/c21-17-5-4-14(10-18(17)22)11-23-8-6-20(26)7-9-24(13-16(20)12-23)19(25)15-2-1-3-15/h4-5,10,15-16,26H,1-3,6-9,11-13H2/t16-,20-/m1/s1
• InChIKey: GNKRMOMXSWIKFH-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0839481
• LogD (pH = 7.4): 2.5306535
• Log P: 2.7167249
• 摩尔折射率: 104.7031 cm^3
• 极化性: 41.063377 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.33
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3