[(3R,4R)-1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 824104
• 分子式: C23H40N4O
• 平均质量: 388.5899
• 单一同位素质量: 388.32021192
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(c(cc1C)C)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C23H40N4O/c1-18-10-19(2)21(11-20(18)13-26-8-6-25(5)7-9-26)14-27-15-22(12-24(3)4)23(16-27)17-28/h10-11,22-23,28H,6-9,12-17H2,1-5H3/t22-,23-/m1/s1
• InChIKey: GSABZTMGBVTOIP-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.4808097
• LogD (pH = 7.4): -2.1886437
• Log P: 1.7842476
• 摩尔折射率: 121.1467 cm^3
• 极化性: 46.77703 Å^3
• 极化表面积: 33.19 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: 0.5
• LOG S: -1.45
• 极化表面积: 33.19 Å^2
• 可自由旋转的化学键: 7