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

• ChemBase编号: 392812
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C21H31FN4O/c1-15-19-9-18(22)3-4-20(19)23-21(15)13-26-11-16(17(12-26)14-27)10-25-7-5-24(2)6-8-25/h3-4,9,16-17,23,27H,5-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: WFNMQMSZVRBXKR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-[(4-methylpiperazin-1-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): -4.2728705
• LogD (pH = 7.4): -1.0674051
• Log P: 1.4908944
• 摩尔折射率: 108.7432 cm^3
• 极化性: 42.78628 Å^3
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.4
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5