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

• ChemBase编号: 707825
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCc1n(ccc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCc1cccn1C
• InChI: InChI=1S/C21H26N2O2/c1-22-12-4-6-17(22)8-9-20(25)23-13-10-21(11-14-23)18-7-3-2-5-16(18)15-19(21)24/h2-7,12,19,24H,8-11,13-15H2,1H3
• InChIKey: ZGHVYYHBESVNOO-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-pyrrol-2-yl)propan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(1-methylpyrrol-2-yl)propan-1-one
• 别名: 1'-[3-(1-methyl-1H-pyrrol-2-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1537468
• LogD (pH = 7.4): 2.1537468
• Log P: 2.1537468
• 摩尔折射率: 99.2844 cm^3
• 极化性: 38.094303 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.09
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3