(3R,4R)-1-(5-chlorofuran-2-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 425487
• 分子式: C14H18ClNO3
• 平均质量: 283.75062
• 单一同位素质量: 283.09752112
• SMILES: N1(C(=O)c2oc(cc2)Cl)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Clc1ccc(o1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C14H18ClNO3/c1-9-7-16(8-14(9,18)10-3-2-4-10)13(17)11-5-6-12(15)19-11/h5-6,9-10,18H,2-4,7-8H2,1H3/t9-,14+/m1/s1
• InChIKey: JNKRJXJWNZOJHB-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chlorofuran-2-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-chlorofuran-2-carbonyl)-3-cyclobutyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(5-chloro-2-furoyl)-3-cyclobutyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5368782
• LogD (pH = 7.4): 1.5368781
• Log P: 1.5368782
• 摩尔折射率: 71.8345 cm^3
• 极化性: 27.805569 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.13
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2