3-methyl-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 612028
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCc1n[nH]c3c1CCCC3)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H24N4O3/c1-20-10-17(24-16(20)23)8-9-21(11-17)15(22)7-6-14-12-4-2-3-5-13(12)18-19-14/h2-11H2,1H3,(H,18,19)
• InChIKey: OLDQUYSXBCCQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6555015
• LogD (pH = 7.4): 0.6556933
• Log P: 0.65569574
• 摩尔折射率: 88.7606 cm^3
• 极化性: 33.746574 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3