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

• ChemBase编号: 378502
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCc1ccc(=O)[nH]n1)O
• InChI: InChI=1S/C17H25N3O4/c1-16(24-2)11-13(21)17(16)7-9-20(10-8-17)15(23)6-4-12-3-5-14(22)19-18-12/h3,5,13,21H,4,6-11H2,1-2H3,(H,19,22)/t13-,16+/m1/s1
• InChIKey: GFXUWBWQGIWBMA-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.502793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0240673
• LogD (pH = 7.4): -1.0243667
• Log P: -1.0240632
• 摩尔折射率: 89.2876 cm^3
• 极化性: 34.133617 Å^3
• 极化表面积: 91.23 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: -0.64
• LOG S: -2.41
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4