2-hydroxy-N-(2-methoxy-6-methylphenyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 526165
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(Nc1c(OC)cccc1C)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: COc1cccc(c1NC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-6-5-9-18(27-2)20(15)23-21(26)24-12-10-22(11-13-24)17-8-4-3-7-16(17)14-19(22)25/h3-9,19,25H,10-14H2,1-2H3,(H,23,26)
• InChIKey: GNVVWVRWKQNVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(2-methoxy-6-methylphenyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: 2-hydroxy-N-(2-methoxy-6-methylphenyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: 2-hydroxy-N-(2-methoxy-6-methylphenyl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.986043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0706334
• LogD (pH = 7.4): 3.070623
• Log P: 3.0706336
• 摩尔折射率: 106.9107 cm^3
• 极化性: 40.350185 Å^3
• 极化表面积: 61.8 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: 3.16
• LOG S: -4.57
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2