(3R,4R)-1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 619215
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c(noc1CN1C[C@]([C@@H](C1)C)(C(C)C)O)C1CC1
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C14H23N3O2/c1-9(2)14(18)8-17(6-10(14)3)7-12-15-13(16-19-12)11-4-5-11/h9-11,18H,4-8H2,1-3H3/t10-,14-/m1/s1
• InChIKey: BWSZGLGAIGZPLW-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17525348
• LogD (pH = 7.4): 1.4970006
• Log P: 1.8980684
• 摩尔折射率: 73.4765 cm^3
• 极化性: 28.161823 Å^3
• 极化表面积: 62.39 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: 1.06
• LOG S: -1.03
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4