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

• ChemBase编号: 468326
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)CN1C(=O)CCCCC1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)CN1CCCCCC1=O
• InChI: InChI=1S/C20H25N3O3/c24-17-9-2-1-5-11-22(17)13-18(25)23-12-6-10-20(14-23)15-7-3-4-8-16(15)21-19(20)26/h3-4,7-8H,1-2,5-6,9-14H2,(H,21,26)
• InChIKey: GIBLMBDOIPYTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(2-oxoazepan-1-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(2-oxoazepan-1-yl)acetyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-oxoazepan-1-yl)acetyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0314894
• LogD (pH = 7.4): 1.0314887
• Log P: 1.0314894
• 摩尔折射率: 99.1 cm^3
• 极化性: 37.5513 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2