3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{spiro[2.5]octan-1-ylmethyl}propanamide

• ChemBase编号: 471574
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1c(oc(n1)CCC(=O)NCC1C2(C1)CCCCC2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCC1CC21CCCCC2
• InChI: InChI=1S/C21H25N3O4/c25-18(22-12-15-11-21(15)8-2-1-3-9-21)6-7-19-23-24-20(28-19)14-4-5-16-17(10-14)27-13-26-16/h4-5,10,15H,1-3,6-9,11-13H2,(H,22,25)
• InChIKey: UTHUXFKBMRYUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(spiro[2.5]oct-1-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1641445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2049737
• LogD (pH = 7.4): 2.2049737
• Log P: 2.2049737
• 摩尔折射率: 112.8715 cm^3
• 极化性: 40.053585 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.97
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6