2-(2-chlorophenyl)-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 393783
• 分子式: C22H25ClN2O4
• 平均质量: 416.8979
• 单一同位素质量: 416.15028497
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)Cc3c(Cl)cccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccccc1Cl)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C22H25ClN2O4/c23-19-4-2-1-3-16(19)13-20(26)24-14-18-5-7-22(29-18)8-10-25(11-9-22)21(27)17-6-12-28-15-17/h1-4,6,12,15,18H,5,7-11,13-14H2,(H,24,26)
• InChIKey: CRWNWISYZWHRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(2-chlorophenyl)-N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.182056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2222505
• LogD (pH = 7.4): 2.2222502
• Log P: 2.2222505
• 摩尔折射率: 109.9398 cm^3
• 极化性: 42.243954 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.68
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5