2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 818816
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C21H30FN3O3/c1-14-18(17-5-4-6-19(22)21(17)23-14)9-20(27)25-11-15(16(12-25)13-26)10-24(2)7-8-28-3/h4-6,15-16,23,26H,7-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: GAXZHPBICJWSQG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.524586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4685311
• LogD (pH = 7.4): -0.8470116
• Log P: 0.6996992
• 摩尔折射率: 108.3481 cm^3
• 极化性: 42.36708 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.37
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 8