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

• ChemBase编号: 404009
• 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)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H35N3O/c1-17(2)19-6-4-18(5-7-19)12-24-14-20(21(15-24)16-25)13-23-10-8-22(3)9-11-23/h4-7,17,20-21,25H,8-16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: NQKOACKNVHPICZ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-{[4-(propan-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-isopropylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-isopropylbenzyl)-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): -3.8306649
• LogD (pH = 7.4): -0.7965526
• Log P: 2.0610173
• 摩尔折射率: 106.7124 cm^3
• 极化性: 41.645992 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: 1.38
• LOG S: -1.89
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6