1'-(3-hydroxy-2-methylbenzoyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 641935
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(c(O)ccc1)C)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C21H22N2O3/c1-14-15(7-5-10-18(14)24)19(25)23-12-6-11-21(13-23)16-8-3-4-9-17(16)22(2)20(21)26/h3-5,7-10,24H,6,11-13H2,1-2H3
• InChIKey: YBFSNQBBPAIARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7249806
• LogD (pH = 7.4): 2.7193637
• Log P: 2.7250528
• 摩尔折射率: 100.111 cm^3
• 极化性: 37.751087 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.18
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1