(3R,4R)-4-methyl-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 717796
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: N1(C(=O)c2nonc2C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1nonc1C)C
• InChI: InChI=1S/C12H19N3O3/c1-7(2)12(17)6-15(5-8(12)3)11(16)10-9(4)13-18-14-10/h7-8,17H,5-6H2,1-4H3/t8-,12-/m1/s1
• InChIKey: IVGIIGFTOHAUFB-PRHODGIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28279933
• LogD (pH = 7.4): 0.28279918
• Log P: 0.2827993
• 摩尔折射率: 66.429 cm^3
• 极化性: 24.773859 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.77
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2