methyl 4-[5-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzoate

• ChemBase编号: 732026
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1oc(cc1)c1ccc(C(=O)OC)cc1)CC2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(o1)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C22H26N2O4/c1-23-15-22(13-20(23)25)9-11-24(12-10-22)14-18-7-8-19(28-18)16-3-5-17(6-4-16)21(26)27-2/h3-8H,9-15H2,1-2H3
• InChIKey: CXZFMEMDNMOZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzoate
• IUPAC传统名: methyl 4-[5-({2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzoate
• 别名: methyl 4-{5-[(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-2-furyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0630374
• LogD (pH = 7.4): 0.6319847
• Log P: 1.9855673
• 摩尔折射率: 106.5917 cm^3
• 极化性: 42.25314 Å^3
• 极化表面积: 62.99 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.26
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5