3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 636618
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(oc(n1)CCC(=O)N1CC(CC1)N(C)C)C1CCCCC1
• Canonical SMILES: CN(C1CCN(C1)C(=O)CCc1nnc(o1)C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-20(2)14-10-11-21(12-14)16(22)9-8-15-18-19-17(23-15)13-6-4-3-5-7-13/h13-14H,3-12H2,1-2H3
• InChIKey: XPZZWAULLIVTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
• 别名: 1-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.35007
• LogD (pH = 7.4): -0.67991513
• Log P: 0.7464359
• 摩尔折射率: 90.1618 cm^3
• 极化性: 34.27537 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: 0.05
• LOG S: -1.94
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4