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

• ChemBase编号: 563502
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1c(c(c(cc1)OC)C)C)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c(c1C)C)OC)O
• InChI: InChI=1S/C21H32N2O4/c1-15-16(2)19(27-4)6-5-17(15)11-22-9-7-21(25)8-10-23(13-18(21)12-22)20(24)14-26-3/h5-6,18,25H,7-14H2,1-4H3/t18-,21-/m1/s1
• InChIKey: GXLNWCMTGYBSRP-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.020079
• LogD (pH = 7.4): -0.30438232
• Log P: 0.97932065
• 摩尔折射率: 106.0923 cm^3
• 极化性: 41.06658 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: 1.29
• LOG S: -3.05
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5