8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 704041
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(noc1C1CCCC1)CN1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CC2(CCCN(C2)Cc2noc(n2)C2CCCC2)CCC1=O)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)24-14-20(10-8-18(24)25)9-5-11-23(13-20)12-17-21-19(26-22-17)16-6-3-4-7-16/h15-16H,3-14H2,1-2H3
• InChIKey: LVXBVSDSGQGDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0733097
• LogD (pH = 7.4): 2.8085601
• Log P: 2.8338711
• 摩尔折射率: 101.9449 cm^3
• 极化性: 39.063984 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: 2.72
• LOG S: -4.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4