3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 704280
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(=O)N(CC(=O)N2C(c3noc(c3)C(C)C)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H28N4O4/c1-13(2)16-10-14(21-27-16)15-4-3-9-23(15)17(24)11-22-12-19(26-18(22)25)5-7-20-8-6-19/h10,13,15,20H,3-9,11-12H2,1-2H3
• InChIKey: HXKLIKSTMNKHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.290241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.771099
• LogD (pH = 7.4): -1.8335121
• Log P: 0.42605042
• 摩尔折射率: 98.6241 cm^3
• 极化性: 38.22038 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.01
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4