1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 750354
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(noc1CN1CC(CC1)N(CC)CC)C1CC1
• Canonical SMILES: CCN(C1CCN(C1)Cc1onc(n1)C1CC1)CC
• InChI: InChI=1S/C14H24N4O/c1-3-18(4-2)12-7-8-17(9-12)10-13-15-14(16-19-13)11-5-6-11/h11-12H,3-10H2,1-2H3
• InChIKey: NEVMRFSOTLYTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-diethylpyrrolidin-3-amine
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8116568
• LogD (pH = 7.4): -0.79439515
• Log P: 1.7798761
• 摩尔折射率: 76.6503 cm^3
• 极化性: 29.051434 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: 0.13
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3