8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 467649
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c3c(onc3C)nc(c1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C21H28N4O4/c1-5-6-14(3)25-12-21(28-20(25)27)7-9-24(10-8-21)19(26)16-11-13(2)22-18-17(16)15(4)23-29-18/h11,14H,5-10,12H2,1-4H3
• InChIKey: KVKQCVDYTAXBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

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): 1.4328992
• LogD (pH = 7.4): 1.4329009
• Log P: 1.4329009
• 摩尔折射率: 107.2371 cm^3
• 极化性: 41.23285 Å^3
• 极化表面积: 88.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.67
• 极化表面积: 88.77 Å^2