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

• ChemBase编号: 676512
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: [C@@H]12[C@@](CCN(C1)C(=O)COCCC)(CCN(C2)Cc1nc[nH]c1)O
• Canonical SMILES: CCCOCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)Cc1c[nH]cn1)O
• InChI: InChI=1S/C17H28N4O3/c1-2-7-24-12-16(22)21-6-4-17(23)3-5-20(9-14(17)10-21)11-15-8-18-13-19-15/h8,13-14,23H,2-7,9-12H2,1H3,(H,18,19)/t14-,17-/m0/s1
• InChIKey: AMTGUKLALOWARW-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.894493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6494474
• LogD (pH = 7.4): -1.2820084
• Log P: -1.0475187
• 摩尔折射率: 91.2519 cm^3
• 极化性: 35.53966 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -0.86
• LOG S: -2.23
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6