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

• ChemBase编号: 708350
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(noc1C1CCCC1)CN1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-25-12-11-23-9-4-7-19(18(23)24)8-10-22(14-19)13-16-20-17(26-21-16)15-5-2-3-6-15/h15H,2-14H2,1H3
• InChIKey: NYYKAUWFTWGCIQ-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-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37426513
• LogD (pH = 7.4): 1.7114381
• Log P: 1.8458093
• 摩尔折射率: 99.4258 cm^3
• 极化性: 37.943542 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6