1'-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 357413
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(N3CCC4(C=Cc5c4cccc5)CC3)ncnc1onc2C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C19H18N4O/c1-13-16-17(20-12-21-18(16)24-22-13)23-10-8-19(9-11-23)7-6-14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3
• InChIKey: JIRLAUJCBYLXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}spiro[indene-1,4'-piperidine]
• 别名: 1'-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9724708
• LogD (pH = 7.4): 2.9761553
• Log P: 2.9762025
• 摩尔折射率: 95.3945 cm^3
• 极化性: 35.1433 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.85
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1