8-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 617404
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c(c(C(=O)N3CCC4(OCCC4)CC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C1CC1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H23N3O3/c1-12-16-14(11-15(13-3-4-13)20-17(16)25-21-12)18(23)22-8-6-19(7-9-22)5-2-10-24-19/h11,13H,2-10H2,1H3
• InChIKey: IQVDVSGTPQMHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1377383
• LogD (pH = 7.4): 1.13774
• Log P: 1.13774
• 摩尔折射率: 92.9835 cm^3
• 极化性: 35.586315 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2