(3R,4R)-3-cyclopropyl-4-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 637695
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-14-10-18(12-25-17-6-4-3-5-7-17)26-19(14)20(23)22-11-15(2)21(24,13-22)16-8-9-16/h3-7,10,15-16,24H,8-9,11-13H2,1-2H3/t15-,21+/m1/s1
• InChIKey: VWYREUDMBGAFIW-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-methyl-5-(phenoxymethyl)-2-furoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7734787
• LogD (pH = 7.4): 2.7734785
• Log P: 2.7734787
• 摩尔折射率: 98.4221 cm^3
• 极化性: 37.810177 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5