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

• ChemBase编号: 833191
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C12(C(=O)N(CCC2)CC)CN(Cc2oc(nn2)C2CC2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H24N4O2/c1-2-20-8-3-6-16(15(20)21)7-9-19(11-16)10-13-17-18-14(22-13)12-4-5-12/h12H,2-11H2,1H3
• InChIKey: NLMUNYZIOZAMBB-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-ethyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-7-ethyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0275614
• LogD (pH = 7.4): -0.31443638
• Log P: 0.18082671
• 摩尔折射率: 84.0547 cm^3
• 极化性: 31.719942 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: 0.76
• LOG S: -2.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4