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

• ChemBase编号: 350540
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCN1CCNCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCN1CCNCC1
• InChI: InChI=1S/C20H28N4O2/c1-22-17-5-3-2-4-16(17)20(19(22)26)7-12-24(13-8-20)18(25)6-11-23-14-9-21-10-15-23/h2-5,21H,6-15H2,1H3
• InChIKey: MRDCFVKNYSMCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 55.89 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1552868
• LogD (pH = 7.4): -1.8058448
• Log P: 0.09769774
• 摩尔折射率: 101.4562 cm^3
• 极化性: 39.377274 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3