1-[4-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one

• ChemBase编号: 691054
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)C)C(=O)C
• InChI: InChI=1S/C22H26N2O3/c1-13-19(14(2)23-20(13)15(3)25)21(27)24-10-8-22(9-11-24)17-7-5-4-6-16(17)12-18(22)26/h4-7,18,23,26H,8-12H2,1-3H3
• InChIKey: DANUJNLNCSOXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
• 别名: 1-{4-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.467075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9318743
• LogD (pH = 7.4): 1.9318712
• Log P: 1.9318744
• 摩尔折射率: 106.175 cm^3
• 极化性: 39.708897 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2