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

• ChemBase编号: 517629
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCN1C(=O)CCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)N(c1c2cccc1)C)CCN1CCCCCC1=O
• InChI: InChI=1S/C22H29N3O3/c1-23-18-8-5-4-7-17(18)22(21(23)28)11-15-25(16-12-22)20(27)10-14-24-13-6-2-3-9-19(24)26/h4-5,7-8H,2-3,6,9-16H2,1H3
• InChIKey: XWLJKBIDHIPUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(2-oxoazepan-1-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(2-oxoazepan-1-yl)propanoyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[3-(2-oxoazepan-1-yl)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): 0.9766605
• LogD (pH = 7.4): 0.9766607
• Log P: 0.9766607
• 摩尔折射率: 107.0693 cm^3
• 极化性: 41.225735 Å^3
• 极化表面积: 60.93 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: 2.3
• LOG S: -3.96
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3