1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 735277
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCC2(C=Cc3c2cccc3)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C22H21N3O2/c1-14-13-17(19-15(2)24-27-20(19)23-14)21(26)25-11-9-22(10-12-25)8-7-16-5-3-4-6-18(16)22/h3-8,13H,9-12H2,1-2H3
• InChIKey: UBVPMBPUFWNFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4089
• LogD (pH = 7.4): 2.4089017
• Log P: 2.4089017
• 摩尔折射率: 105.2945 cm^3
• 极化性: 39.494164 Å^3
• 极化表面积: 59.23 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: 2.56
• LOG S: -4.01
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 1