5-cyclopropyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 756582
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: o1c(nnc1C1CC1)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O1C[C@@H]([C@H](C1)N1CCCC1)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H20N4O2/c1-2-6-17(5-1)11-8-18-7-10(11)14-13-16-15-12(19-13)9-3-4-9/h9-11H,1-8H2,(H,14,16)/t10-,11-/m0/s1
• InChIKey: KXMFQTHABMBWCN-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 7.13857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8385885
• LogD (pH = 7.4): -0.40106428
• Log P: -0.27151576
• 摩尔折射率: 72.4656 cm^3
• 极化性: 26.838861 Å^3
• 极化表面积: 63.42 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: 1
• Log P: 0.81
• LOG S: -0.6
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 4