[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 778029
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)c(oc(c1)C)c1ccccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(oc1c1ccccc1)C)C
• InChI: InChI=1S/C21H28N2O3/c1-4-22(3)11-17-12-23(13-18(17)14-24)21(25)19-10-15(2)26-20(19)16-8-6-5-7-9-16/h5-10,17-18,24H,4,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: RKAUWYCHRKICNY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(5-methyl-2-phenyl-3-furoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7904087
• LogD (pH = 7.4): -0.48919633
• Log P: 1.5893254
• 摩尔折射率: 104.226 cm^3
• 极化性: 40.744377 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.33
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6