2-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 862987
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1nc(C)c(cc1=O)C)O
• InChI: InChI=1S/C17H25N3O4/c1-11-8-15(22)20(18-12(11)2)10-16(23)19-6-4-17(5-7-19)13(21)9-14(17)24-3/h8,13-14,21H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: AVZZFPHLVYSOET-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.633906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0322928
• LogD (pH = 7.4): -1.0322928
• Log P: -1.0322927
• 摩尔折射率: 89.0945 cm^3
• 极化性: 34.133617 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.11
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3