2-[(3S,4R)-4-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 858143
• 分子式: C12H22N4O2
• 平均质量: 254.32868
• 单一同位素质量: 254.17427596
• SMILES: c1(oc(nn1)C(C)(C)C)N1C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H22N4O2/c1-12(2,3)10-14-15-11(18-10)16-6-8(4-5-17)9(13)7-16/h8-9,17H,4-7,13H2,1-3H3/t8-,9-/m0/s1
• InChIKey: XNMHECDMOBMMDW-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]ethanol
• 别名: 2-[(3S*,4R*)-4-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)pyrrolidin-3-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.960599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6865323
• LogD (pH = 7.4): -1.8045474
• Log P: 0.30801222
• 摩尔折射率: 70.4911 cm^3
• 极化性: 26.367498 Å^3
• 极化表面积: 88.41 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: 2
• Log P: -0.88
• LOG S: -0.4
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4