1-[(4aR,8aR)-4a-hydroxy-7-[2-(4H-1,2,4-triazol-4-yl)ethyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 507007
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCn1cnnc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCn1cnnc1)O
• InChI: InChI=1S/C15H25N5O3/c1-23-10-14(21)20-5-3-15(22)2-4-18(8-13(15)9-20)6-7-19-11-16-17-12-19/h11-13,22H,2-10H2,1H3/t13-,15-/m1/s1
• InChIKey: GHIBFSOIKSJGTQ-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.408359
• LogD (pH = 7.4): -3.638062
• Log P: -2.6678488
• 摩尔折射率: 87.0908 cm^3
• 极化性: 32.784595 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.37
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5