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

• ChemBase编号: 698835
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2oc(nn2)C2CC2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H26N4O3/c1-23-10-9-21-7-2-5-17(16(21)22)6-8-20(12-17)11-14-18-19-15(24-14)13-3-4-13/h13H,2-12H2,1H3
• InChIKey: GENZTFHFKXJVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-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): -2.4313443
• LogD (pH = 7.4): -0.71821946
• Log P: -0.22295675
• 摩尔折射率: 90.3496 cm^3
• 极化性: 34.277805 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: 0.24
• LOG S: -3.15
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6