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

• ChemBase编号: 750908
• 分子式: C24H41N3O
• 平均质量: 387.60184
• 单一同位素质量: 387.32496295
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(c(cc1C)C)CN1CCC(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cc(CN2CCC(CC2)C)c(cc1C)C
• InChI: InChI=1S/C24H41N3O/c1-18-6-8-26(9-7-18)13-21-11-22(20(3)10-19(21)2)14-27-15-23(12-25(4)5)24(16-27)17-28/h10-11,18,23-24,28H,6-9,12-17H2,1-5H3/t23-,24-/m1/s1
• InChIKey: JJCAMCOBVQJPKE-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.574225
• LogD (pH = 7.4): -1.6546091
• Log P: 3.0745132
• 摩尔折射率: 121.7872 cm^3
• 极化性: 47.10112 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: 2.83
• LOG S: -3.44
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7