1-methyl-1'-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 397730
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CN(Cc1cnccc1)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)C(=O)N(c1c2cccc1)C)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-24(15-17-6-5-11-23-14-17)16-20(27)26-12-9-22(10-13-26)18-7-3-4-8-19(18)25(2)21(22)28/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3
• InChIKey: ZBWGWDHRSMQFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-{[methyl(pyridin-3-ylmethyl)amino]acetyl}spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3540986
• LogD (pH = 7.4): 0.81840646
• Log P: 0.9034141
• 摩尔折射率: 108.4571 cm^3
• 极化性: 41.74633 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4