1'-(2,2-dimethyloxane-4-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 857760
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)C1CC(OCC1)(C)C)CC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H26N2O3/c1-19(2)13-14(7-12-25-19)17(23)22-10-8-20(9-11-22)15-5-3-4-6-16(15)21-18(20)24/h3-6,14H,7-13H2,1-2H3,(H,21,24)
• InChIKey: QKXCZWAEANYIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,2-dimethyloxane-4-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(2,2-dimethyloxane-4-carbonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7592039
• LogD (pH = 7.4): 1.7592057
• Log P: 1.7592063
• 摩尔折射率: 97.2642 cm^3
• 极化性: 37.022434 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1