N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 349684
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1noc(n1)Cc1ccccc1)CCNCC2
• InChI: InChI=1S/C20H27N5O2/c1-25-14-20(7-9-21-10-8-20)12-16(25)19(26)22-13-17-23-18(27-24-17)11-15-5-3-2-4-6-15/h2-6,16,21H,7-14H2,1H3,(H,22,26)
• InChIKey: XEEYKYCNOYILJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.69496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3414574
• LogD (pH = 7.4): -2.0246332
• Log P: 1.3734113
• 摩尔折射率: 104.0798 cm^3
• 极化性: 39.855335 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5