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

• ChemBase编号: 693335
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cc(c(cc1)OC)Cl)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c(c1)Cl)OC)O
• InChI: InChI=1S/C19H27ClN2O4/c1-25-13-18(23)22-8-6-19(24)5-7-21(11-15(19)12-22)10-14-3-4-17(26-2)16(20)9-14/h3-4,9,15,24H,5-8,10-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: OXYBFWOGTNCVKG-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[(3-chloro-4-methoxyphenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[(3-chloro-4-methoxyphenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(3-chloro-4-methoxybenzyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4815167
• LogD (pH = 7.4): 0.17468148
• Log P: 0.55652255
• 摩尔折射率: 100.8147 cm^3
• 极化性: 39.457127 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.77
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5