4-oxo-4-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanamide

• ChemBase编号: 826507
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCC(=O)N)CC2)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C19H25N3O5/c20-16(23)6-7-17(24)21-10-8-19(9-11-21)14-22(18(25)27-19)12-13-26-15-4-2-1-3-5-15/h1-5H,6-14H2,(H2,20,23)
• InChIKey: CAJVTXCIZUUJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanamide
• IUPAC传统名: 4-oxo-4-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanamide
• 别名: 4-oxo-4-[2-oxo-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]dec-8-yl]butanamide

理论计算性质

JChem

• Acid pKa: 16.124174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2957312
• LogD (pH = 7.4): -0.2957311
• Log P: -0.2957311
• 摩尔折射率: 96.7935 cm^3
• 极化性: 37.88068 Å^3
• 极化表面积: 102.17 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.57
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7