8-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 323288
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(c(C(=O)N3CCC4(OC(=O)NC4)CCC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C19H22N4O4/c1-11-15-13(9-14(12-3-4-12)21-16(15)27-22-11)17(24)23-7-2-5-19(6-8-23)10-20-18(25)26-19/h9,12H,2-8,10H2,1H3,(H,20,25)
• InChIKey: SCNMJAQUTIIHMT-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-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.385538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76590794
• LogD (pH = 7.4): 0.7659057
• Log P: 0.7659097
• 摩尔折射率: 96.0918 cm^3
• 极化性: 36.853577 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.43
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 2