2-[3-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 503865
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1CN(CC(=O)N)CCC1)CC2
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H28N4O3/c1-23-17-7-3-2-6-16(17)21(20(23)28)8-11-25(12-9-21)19(27)15-5-4-10-24(13-15)14-18(22)26/h2-3,6-7,15H,4-5,8-14H2,1H3,(H2,22,26)
• InChIKey: ANWIAFBSBSCLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[3-({1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]acetamide
• 别名: 2-{3-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1875892
• LogD (pH = 7.4): -0.5440756
• Log P: -0.18131115
• 摩尔折射率: 106.0515 cm^3
• 极化性: 40.916748 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.83
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 3