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

• ChemBase编号: 420965
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)CN1CCN(CCC1)C)CC2
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H28N4O2/c1-22-9-4-10-23(14-13-22)15-18(25)24-11-7-20(8-12-24)16-5-2-3-6-17(16)21-19(20)26/h2-3,5-6H,4,7-15H2,1H3,(H,21,26)
• InChIKey: DKYNPSRSUZZEKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5896876
• LogD (pH = 7.4): -0.8487893
• Log P: 0.4396266
• 摩尔折射率: 103.801 cm^3
• 极化性: 39.37804 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.2
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2