1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 487166
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]2[C@@](CC1)(CCN(C2)Cc1ncc[nH]1)O
• Canonical SMILES: COC(C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1ncc[nH]1)O)(C)C
• InChI: InChI=1S/C17H28N4O3/c1-16(2,24-3)15(22)21-9-5-17(23)4-8-20(10-13(17)11-21)12-14-18-6-7-19-14/h6-7,13,23H,4-5,8-12H2,1-3H3,(H,18,19)/t13-,17-/m0/s1
• InChIKey: OMGXRKNZJIBZAY-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-7-(1H-imidazol-2-ylmethyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (4aS*,8aS*)-2-(1H-imidazol-2-ylmethyl)-7-(2-methoxy-2-methylpropanoyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 12.611173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1368372
• LogD (pH = 7.4): -1.0355206
• Log P: -0.9336243
• 摩尔折射率: 91.0357 cm^3
• 极化性: 35.540432 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.34
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4