[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 454625
• 分子式: C22H33FN4O
• 平均质量: 388.5220232
• 单一同位素质量: 388.26383992
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C22H33FN4O/c1-3-25-6-8-26(9-7-25)11-17-12-27(13-18(17)15-28)14-22-16(2)20-10-19(23)4-5-21(20)24-22/h4-5,10,17-18,24,28H,3,6-9,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ZILGAILLXVWFMC-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1416802
• LogD (pH = 7.4): -0.93047374
• Log P: 1.8477024
• 摩尔折射率: 113.4918 cm^3
• 极化性: 44.63016 Å^3
• 极化表面积: 45.74 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: 2
• Log P: 1.09
• LOG S: -1.96
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6