1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 387400
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)COC(C)C
• Canonical SMILES: CC(OCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C13H23NO3/c1-9(2)17-7-12(15)14-6-10(3)13(16,8-14)11-4-5-11/h9-11,16H,4-8H2,1-3H3/t10-,13+/m1/s1
• InChIKey: DOVXMGWZFABOKI-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-isopropoxyethanone
• 别名: (3R*,4R*)-3-cyclopropyl-1-(isopropoxyacetyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45809463
• LogD (pH = 7.4): 0.4580945
• Log P: 0.45809463
• 摩尔折射率: 64.987 cm^3
• 极化性: 25.756233 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.58
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4