2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 458995
• 分子式: C15H28N4O3
• 平均质量: 312.40782
• 单一同位素质量: 312.21614078
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCO)CC)noc1C(C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1noc(n1)C(C)C)CC
• InChI: InChI=1S/C15H28N4O3/c1-4-18(5-6-20)7-12-8-19(9-13(12)10-21)15-16-14(11(2)3)22-17-15/h11-13,20-21H,4-10H2,1-3H3/t12-,13-/m1/s1
• InChIKey: MMLRVSNJDUMUOK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-pyrrolidinyl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.195414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.822987
• LogD (pH = 7.4): -1.4424802
• Log P: 0.52564013
• 摩尔折射率: 87.6025 cm^3
• 极化性: 32.51559 Å^3
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: 0.13
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 8