2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 622167
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(=O)C2(CN(Cc3nc(on3)C3CCCC3)CC2)CCCN1C(C)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)23-10-5-8-19(18(23)24)9-11-22(13-19)12-16-20-17(25-21-16)15-6-3-4-7-15/h14-15H,3-13H2,1-2H3
• InChIKey: IYRRUXRLMWYVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2828649
• LogD (pH = 7.4): 2.5986931
• Log P: 2.7251537
• 摩尔折射率: 97.5497 cm^3
• 极化性: 37.22662 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4