(3R,4R)-3-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 689404
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C15H21NO3/c1-9-7-16(8-15(9,18)12-4-5-12)14(17)13-6-10(2)19-11(13)3/h6,9,12,18H,4-5,7-8H2,1-3H3/t9-,15+/m1/s1
• InChIKey: YBQFBXDIPJVLHS-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(2,5-dimethyl-3-furoyl)-4-methylpyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.33
• 极化表面积: 53.68 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.933806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2523757
• LogD (pH = 7.4): 1.2523757
• Log P: 1.2523758
• 摩尔折射率: 72.8495 cm^3
• 极化性: 27.48239 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2