(3R,4R)-3-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylpyrrolidin-3-ol

• ChemBase编号: 789175
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1c(onc1COC)CN1C[C@@](C2CC2)([C@@H](C1)C)O
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C13H21N3O3/c1-9-5-16(8-13(9,17)10-3-4-10)6-12-14-11(7-18-2)15-19-12/h9-10,17H,3-8H2,1-2H3/t9-,13+/m1/s1
• InChIKey: FSKKHDXRCBIAJJ-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4193648
• LogD (pH = 7.4): 0.17955545
• Log P: 0.4828672
• 摩尔折射率: 70.7285 cm^3
• 极化性: 27.128288 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.5
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5