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

• ChemBase编号: 629986
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)C)cccc2
• InChI: InChI=1S/C22H24N2O2/c1-15-8-9-17(14-16(15)2)20(25)24-12-10-22(11-13-24)18-6-4-5-7-19(18)23(3)21(22)26/h4-9,14H,10-13H2,1-3H3
• InChIKey: VVYZRKPMPRJCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3861318
• LogD (pH = 7.4): 3.386132
• Log P: 3.386132
• 摩尔折射率: 103.3253 cm^3
• 极化性: 38.90794 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1