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

• ChemBase编号: 418054
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nnc(o1)CC)CCC2)CC1CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H28N4O2/c1-2-15-19-20-16(24-15)11-21-9-3-7-18(12-21)8-6-17(23)22(13-18)10-14-4-5-14/h14H,2-13H2,1H3
• InChIKey: BSYLIUOSZUTJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(5-ethyl-1,3,4-oxadiazol-2-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): -0.914833
• LogD (pH = 7.4): 0.46251333
• Log P: 0.6138774
• 摩尔折射率: 92.871 cm^3
• 极化性: 35.390358 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5