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

• ChemBase编号: 825788
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CC2)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCN1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H29N3O/c1-21-12-5-6-16(21)9-13-23-14-10-20(11-15-23)17-7-3-4-8-18(17)22(2)19(20)24/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: RLMKSKFMHLRVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(1-methylpyrrolidin-2-yl)ethyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[2-(1-methylpyrrolidin-2-yl)ethyl]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): -3.844669
• LogD (pH = 7.4): -1.2696952
• Log P: 1.8223894
• 摩尔折射率: 98.3969 cm^3
• 极化性: 38.180622 Å^3
• 极化表面积: 26.79 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: 2.4
• LOG S: -3.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3