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

• ChemBase编号: 569477
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cc(Cl)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H30ClN3O/c1-2-21-6-8-22(9-7-21)12-17-13-23(14-18(17)15-24)11-16-4-3-5-19(20)10-16/h3-5,10,17-18,24H,2,6-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: CXSZVNLCJWVGLB-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9313297
• LogD (pH = 7.4): -0.55534893
• Log P: 1.7768607
• 摩尔折射率: 102.075 cm^3
• 极化性: 39.87013 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: 1.17
• LOG S: -1.76
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6