2-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol

• ChemBase编号: 634063
• 分子式: C32H35F3N4O2
• 平均质量: 564.6411096
• 单一同位素质量: 564.27121104
• SMILES: N1([C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)C[C@@H](C1)NCc1c(O)cccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccccc1O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H35F3N4O2/c33-32(34,35)25-9-5-10-27(18-25)37-12-14-38(15-13-37)31(41)29-19-26(36-20-24-8-3-4-11-30(24)40)21-39(29)28-16-22-6-1-2-7-23(22)17-28/h1-11,18,26,28-29,36,40H,12-17,19-21H2/t26-,29-/m0/s1
• InChIKey: STRWFFRWRSMDDT-WNJJXGMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• IUPAC传统名: 2-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrrolidin-3-yl]amino}methyl)phenol
• 别名: 2-({[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-3-pyrrolidinyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.3187275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.735078
• LogD (pH = 7.4): 3.3292856
• Log P: 4.179235
• 摩尔折射率: 154.1878 cm^3
• 极化性: 58.05283 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.89
• LOG S: -6.23
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 6