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

• ChemBase编号: 371617
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C20H22N2O2/c1-21-18-8-3-2-7-17(18)20(19(21)24)9-11-22(12-10-20)14-15-5-4-6-16(23)13-15/h2-8,13,23H,9-12,14H2,1H3
• InChIKey: VMQPGWRUUOEPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.467783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07118096
• LogD (pH = 7.4): 1.6907752
• Log P: 2.461752
• 摩尔折射率: 94.8947 cm^3
• 极化性: 36.521908 Å^3
• 极化表面积: 43.78 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: 2.3
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2