(3S,4S)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 515540
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C15H23N3O3/c1-3-13-16-10(2)14(21-13)15(20)18-8-11(12(19)9-18)17-6-4-5-7-17/h11-12,19H,3-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: UBAYCYUOXGXAOC-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6090279
• LogD (pH = 7.4): -0.85740507
• Log P: -0.22954933
• 摩尔折射率: 78.3996 cm^3
• 极化性: 29.995193 Å^3
• 极化表面积: 69.81 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: -1.6
• LOG S: -1.28
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3