8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 314471
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(no1)CC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)Cc1onc(n1)CC
• InChI: InChI=1S/C21H28N4O3/c1-3-18-22-19(28-23-18)14-24-9-7-21(8-10-24)12-20(26)25(15-21)13-16-5-4-6-17(11-16)27-2/h4-6,11H,3,7-10,12-15H2,1-2H3
• InChIKey: HSLDNMUFKNAQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 极化性: 40.85673 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66485447
• LogD (pH = 7.4): 1.9977303
• Log P: 2.130465
• 摩尔折射率: 107.432 cm^3

Provided by Chembridge

• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.78