[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 842412
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C22H37N3O/c1-18(2)12-19-4-6-20(7-5-19)13-25-15-21(22(16-25)17-26)14-24-10-8-23(3)9-11-24/h4-7,18,21-22,26H,8-17H2,1-3H3/t21-,22-/m1/s1
• InChIKey: BFKRPEQFYNGPRW-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-isobutylbenzyl)-4-[(4-methylpiperazin-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): -3.388073
• LogD (pH = 7.4): -0.35832417
• Log P: 2.505586
• 摩尔折射率: 111.3134 cm^3
• 极化性: 43.492382 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: 1.91
• LOG S: -2.44
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7