N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 470174
• 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)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O3/c1-16(26)24-14-19-7-8-22(28-19)9-11-25(12-10-22)15-20-5-6-21(27-20)17-3-2-4-18(23)13-17/h2-6,13,19H,7-12,14-15H2,1H3,(H,24,26)
• InChIKey: GIYLTOOZMOUNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-[(8-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.44961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60393983
• LogD (pH = 7.4): 1.0503799
• Log P: 2.5185425
• 摩尔折射率: 109.78 cm^3
• 极化性: 44.071228 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: 3.56
• LOG S: -5.19
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5