[(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 681529
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H36N4O/c1-16-6-7-21-20(10-16)17(2)22(23-21)14-26-12-18(19(13-26)15-27)11-25(5)9-8-24(3)4/h6-7,10,18-19,23,27H,8-9,11-15H2,1-5H3/t18-,19-/m1/s1
• InChIKey: YVTULQHZBZKIRT-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.531446
• LogD (pH = 7.4): -1.72744
• Log P: 2.033139
• 摩尔折射率: 115.537 cm^3
• 极化性: 45.692173 Å^3
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.58
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 8