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

• ChemBase编号: 632062
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(noc1C1CCCC1)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c23-11-10-22-8-3-6-18(17(22)24)7-9-21(13-18)12-15-19-16(25-20-15)14-4-1-2-5-14/h14,23H,1-13H2
• InChIKey: BWEVVMCFGSXFJM-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-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19861403
• LogD (pH = 7.4): 1.1385589
• Log P: 1.2729301
• 摩尔折射率: 94.6746 cm^3
• 极化性: 36.0401 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 1.12
• LOG S: -2.7
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5