1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 623965
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-22-14-15(13-21-22)6-7-19(25)23-10-8-20(9-11-23)17-5-3-2-4-16(17)12-18(20)24/h2-5,13-14,18,24H,6-12H2,1H3
• InChIKey: ZSRRZFWVJKSWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1'-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5138497
• LogD (pH = 7.4): 1.5139518
• Log P: 1.5139531
• 摩尔折射率: 108.5008 cm^3
• 极化性: 37.194252 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3