(3R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 778595
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1c(noc1C1CCCC1)CN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CN(CC1(C)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H25N3O2/c1-14(2)9-18(10-15(14,3)19)8-12-16-13(20-17-12)11-6-4-5-7-11/h11,19H,4-10H2,1-3H3/t15-/m0/s1
• InChIKey: LZFCWVJTVMPVOE-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.177002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5309175
• LogD (pH = 7.4): 2.365593
• Log P: 2.3992126
• 摩尔折射率: 78.0258 cm^3
• 极化性: 29.998125 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.14
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3