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

• ChemBase编号: 838457
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)C/C=C/c1ccc(cc1)OC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C/C=C/c1ccc(cc1)OC)O
• InChI: InChI=1S/C21H30N2O4/c1-26-16-20(24)23-13-10-21(25)9-12-22(14-18(21)15-23)11-3-4-17-5-7-19(27-2)8-6-17/h3-8,18,25H,9-16H2,1-2H3/b4-3+/t18-,21-/m1/s1
• InChIKey: XHHOOKVKZHOSEJ-MXHCUOCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]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): -2.005685
• LogD (pH = 7.4): -0.23325847
• Log P: 0.5623935
• 摩尔折射率: 106.3285 cm^3
• 极化性: 41.049915 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.12
• LOG S: -2.89
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6