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

• ChemBase编号: 632862
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1ccc(cc1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H35N3O/c1-3-18-5-7-19(8-6-18)13-24-15-20(21(16-24)17-25)14-23-11-9-22(4-2)10-12-23/h5-8,20-21,25H,3-4,9-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: QSLMFINFCAMUAF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-ethylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-ethylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-ethylbenzyl)-4-[(4-ethylpiperazin-1-yl)methyl]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): -3.9903724
• LogD (pH = 7.4): -0.96312666
• Log P: 2.130806
• 摩尔折射率: 106.9124 cm^3
• 极化性: 41.64685 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.04
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7