1-methyl-1'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 343192
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1sc3c(c1)CCCC3)CC2
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H24N2O2S/c1-23-17-8-4-3-7-16(17)22(21(23)26)10-12-24(13-11-22)20(25)19-14-15-6-2-5-9-18(15)27-19/h3-4,7-8,14H,2,5-6,9-13H2,1H3
• InChIKey: HCPMMAMNDMJAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)spiro[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): 3.8568642
• LogD (pH = 7.4): 3.8568642
• Log P: 3.8568642
• 摩尔折射率: 107.5531 cm^3
• 极化性: 40.52788 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: 4.19
• LOG S: -5.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1