1'-{3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2-oxazole-5-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 456548
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c1(cc(no1)C(Cc1cc2c(OCO2)cc1)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1onc(c1)C(Cc1ccc2c(c1)OCO2)C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C27H26N2O4/c1-18(14-19-6-7-23-24(15-19)32-17-31-23)22-16-25(33-28-22)26(30)29-12-10-27(11-13-29)9-8-20-4-2-3-5-21(20)27/h2-9,15-16,18H,10-14,17H2,1H3
• InChIKey: NOAAGHPJGRWWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2-oxazole-5-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2-oxazole-5-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-({3-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-5-isoxazolyl}carbonyl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.473993
• LogD (pH = 7.4): 4.4739933
• Log P: 4.4739933
• 摩尔折射率: 126.1214 cm^3
• 极化性: 47.436077 Å^3
• 极化表面积: 64.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.87
• 极化表面积: 64.8 Å^2