2-hydroxy-N-(1-methyl-1H-indazol-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 611177
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)Nc1cc3c(n(nc3)C)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C22H24N4O2/c1-25-19-7-6-17(12-16(19)14-23-25)24-21(28)26-10-8-22(9-11-26)18-5-3-2-4-15(18)13-20(22)27/h2-7,12,14,20,27H,8-11,13H2,1H3,(H,24,28)
• InChIKey: ISUDWBBDRCKLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(1-methyl-1H-indazol-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: 2-hydroxy-N-(1-methylindazol-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: 2-hydroxy-N-(1-methyl-1H-indazol-5-yl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.134504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1616058
• LogD (pH = 7.4): 2.1616206
• Log P: 2.1616216
• 摩尔折射率: 120.6374 cm^3
• 极化性: 42.139877 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 1