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

• ChemBase编号: 766169
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCC1CN(CCC1)C)CC2
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H31N3O2/c1-23-13-5-6-17(16-23)9-10-20(26)25-14-11-22(12-15-25)18-7-3-4-8-19(18)24(2)21(22)27/h3-4,7-8,17H,5-6,9-16H2,1-2H3
• InChIKey: JEZAOJISJQKWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(1-methylpiperidin-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(1-methylpiperidin-3-yl)propanoyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[3-(1-methyl-3-piperidinyl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5408163
• LogD (pH = 7.4): 0.008247811
• Log P: 1.7028645
• 摩尔折射率: 107.3978 cm^3
• 极化性: 41.5332 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3