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

• ChemBase编号: 581448
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1c(Cl)cccc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccccc1Cl)O
• InChI: InChI=1S/C18H25ClN2O3/c1-24-13-17(22)21-9-7-18(23)6-8-20(11-15(18)12-21)10-14-4-2-3-5-16(14)19/h2-5,15,23H,6-13H2,1H3/t15-,18-/m1/s1
• InChIKey: LHUGFHRWFYJUHU-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5629596
• LogD (pH = 7.4): 0.16787258
• Log P: 0.71419376
• 摩尔折射率: 94.3515 cm^3
• 极化性: 36.902546 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4