[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 477686
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H33N3O/c1-3-21-8-10-22(11-9-21)13-19-14-23(15-20(19)16-24)12-18-6-4-17(2)5-7-18/h4-7,19-20,24H,3,8-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: KACGBUSYXOXLIR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methylbenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4383283
• LogD (pH = 7.4): -1.419016
• Log P: 1.6862373
• 摩尔折射率: 102.3114 cm^3
• 极化性: 39.80194 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 1.03
• LOG S: -1.49
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6