[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 864711
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C23H37N3O2/c1-3-24-7-9-25(10-8-24)14-21-15-26(16-22(21)17-27)13-20-11-18-5-4-6-19(18)12-23(20)28-2/h11-12,21-22,27H,3-10,13-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: CDELORSDIAJUNH-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.915591
• LogD (pH = 7.4): -0.640767
• Log P: 2.0228302
• 摩尔折射率: 116.6146 cm^3
• 极化性: 45.173798 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.39
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7