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

• ChemBase编号: 841539
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(onc1CN1CC2(CN(C(=O)CC2)CCCC)CCC1)C1CC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2noc(n2)C2CC2)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-2-3-11-23-14-19(9-7-17(23)24)8-4-10-22(13-19)12-16-20-18(25-21-16)15-5-6-15/h15H,2-14H2,1H3
• InChIKey: HTSRFURHEPTLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.7105889
• LogD (pH = 7.4): 2.46926
• Log P: 2.4963465
• 摩尔折射率: 97.4491 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6