1'-[2-(3-hydroxyphenyl)acetyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 354462
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C21H22N2O3/c1-22-18-8-3-2-7-17(18)21(20(22)26)9-11-23(12-10-21)19(25)14-15-5-4-6-16(24)13-15/h2-8,13,24H,9-12,14H2,1H3
• InChIKey: JSQZBSZYHJFBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(3-hydroxyphenyl)acetyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(3-hydroxyphenyl)acetyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3-hydroxyphenyl)acetyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0358396
• LogD (pH = 7.4): 2.0319521
• Log P: 2.0358894
• 摩尔折射率: 99.2752 cm^3
• 极化性: 38.04087 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.45
• LOG S: -3.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2