7-methyl-2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 690070
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H24N4O2/c1-20-9-4-7-17(16(20)23)8-10-21(11-17)15(22)14-12-5-2-3-6-13(12)18-19-14/h2-11H2,1H3,(H,18,19)
• InChIKey: ZXMBAFPDFANXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.957656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1295253
• LogD (pH = 7.4): 1.1295294
• Log P: 1.1295295
• 摩尔折射率: 88.3718 cm^3
• 极化性: 32.822155 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1