[(3R,4R)-1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 671252
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)c2c(n1C)ccc(c2)F)C
• InChI: InChI=1S/C21H30FN3O3/c1-14-18-9-17(22)5-6-19(18)24(3)20(14)21(27)25-11-15(16(12-25)13-26)10-23(2)7-8-28-4/h5-6,9,15-16,26H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: VXWOBNZLNUXZPT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoro-1,3-dimethylindole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9911549
• LogD (pH = 7.4): -0.36963192
• Log P: 1.1770711
• 摩尔折射率: 108.9624 cm^3
• 极化性: 42.078995 Å^3
• 极化表面积: 57.94 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: -0.88
• LOG S: -2.61
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 7