8-(dimethyl-1,3-oxazole-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 583516
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCOc3ccccc3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C21H25N3O5/c1-15-18(28-16(2)22-15)19(25)23-10-8-21(9-11-23)14-24(20(26)29-21)12-13-27-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3
• InChIKey: HPXQNAQZUOVHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(dimethyl-1,3-oxazole-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(dimethyl-1,3-oxazole-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65684974
• LogD (pH = 7.4): 0.65685064
• Log P: 0.65685064
• 摩尔折射率: 104.3676 cm^3
• 极化性: 40.051006 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.66
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5