(3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 599264
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(onc1C)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C15H25N3O2/c1-11-13(12(2)20-16-11)8-17-9-14(15(19)10-17)18-6-4-3-5-7-18/h14-15,19H,3-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: GFPDPWJTRGHHQZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4329064
• LogD (pH = 7.4): -0.74299955
• Log P: 0.7370373
• 摩尔折射率: 79.6087 cm^3
• 极化性: 30.468718 Å^3
• 极化表面积: 52.74 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: 0.29
• LOG S: -0.48
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3