3-(2-ethylbutyl)-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 823723
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1cc(no1)O)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)CCc1onc(c1)O)CC
• InChI: InChI=1S/C19H29N3O5/c1-3-14(4-2)12-22-13-19(26-18(22)25)7-9-21(10-8-19)17(24)6-5-15-11-16(23)20-27-15/h11,14H,3-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: YHQAYSDEARKOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.748906
• LogD (pH = 7.4): 0.53838414
• Log P: 1.8741795
• 摩尔折射率: 99.5628 cm^3
• 极化性: 38.12998 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.23
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7