[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 727031
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H37N3O2/c1-5-23-8-10-24(11-9-23)13-20-14-25(15-21(20)16-26)12-19-6-7-22(27-4)18(3)17(19)2/h6-7,20-21,26H,5,8-16H2,1-4H3/t20-,21-/m1/s1
• InChIKey: XIOMEWKGXXNZQI-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.08582
• LogD (pH = 7.4): -1.075718
• Log P: 2.0419874
• 摩尔折射率: 113.8158 cm^3
• 极化性: 44.066666 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: 1.41
• LOG S: -2.13
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7