[(3R,4R)-1-(9H-fluorene-9-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 339261
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)C2c3c(c4c2cccc4)cccc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C24H30N2O3/c1-25(11-12-29-2)13-17-14-26(15-18(17)16-27)24(28)23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,17-18,23,27H,11-16H2,1-2H3/t17-,18-/m1/s1
• InChIKey: SASFNEWZYBYKTA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(9H-fluorene-9-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(9H-fluorene-9-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(9H-fluoren-9-ylcarbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.717896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5587864
• LogD (pH = 7.4): 0.062733024
• Log P: 1.6094438
• 摩尔折射率: 115.6432 cm^3
• 极化性: 45.975555 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.15
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7