(3R,4R)-4-methyl-3-(propan-2-yl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-ol

• ChemBase编号: 394199
• 分子式: C16H29NO2
• 平均质量: 267.40696
• 单一同位素质量: 267.21982917
• SMILES: C1(C(C1C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H29NO2/c1-10(2)16(19)9-17(8-11(16)3)13(18)12-14(4,5)15(12,6)7/h10-12,19H,8-9H2,1-7H3/t11-,16-/m1/s1
• InChIKey: ZDTDSARWOSKUEE-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2764835
• LogD (pH = 7.4): 2.2764876
• Log P: 2.2764878
• 摩尔折射率: 76.615 cm^3
• 极化性: 30.566944 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.66
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2