(3R,4R)-3,4-dimethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 847508
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C18H21NO3/c1-12-10-19(11-18(12,3)21)17(20)15-9-13(2)22-16(15)14-7-5-4-6-8-14/h4-9,12,21H,10-11H2,1-3H3/t12-,18+/m1/s1
• InChIKey: OZMSWQYOCXHNJB-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-(5-methyl-2-phenyl-3-furoyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.368806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1962717
• LogD (pH = 7.4): 2.1962717
• Log P: 2.1962717
• 摩尔折射率: 85.5201 cm^3
• 极化性: 33.6881 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: 2.21
• LOG S: -3.27
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2