N-[(8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 370731
• 分子式: C22H27ClN2O3
• 平均质量: 402.91438
• 单一同位素质量: 402.17102041
• SMILES: c1(oc(cc1)CN1CCC2(OC(CNC(=O)C)CC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O3/c1-16(26)24-14-17-8-9-22(28-17)10-12-25(13-11-22)15-18-6-7-21(27-18)19-4-2-3-5-20(19)23/h2-7,17H,8-15H2,1H3,(H,24,26)
• InChIKey: XQHOMTPEOHYFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-[(8-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.444466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58661777
• LogD (pH = 7.4): 1.0784619
• Log P: 2.5185425
• 摩尔折射率: 109.78 cm^3
• 极化性: 44.085224 Å^3
• 极化表面积: 54.71 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: 3.31
• LOG S: -4.68
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5