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

• ChemBase编号: 386223
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[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)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H31N5O2/c1-14-21-18-6-5-15(9-19(18)22-14)20(27)25-11-16(17(12-25)13-26)10-24(4)8-7-23(2)3/h5-6,9,16-17,26H,7-8,10-13H2,1-4H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: WXABSHWUZOMZSP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.20435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2059264
• LogD (pH = 7.4): -2.313235
• Log P: -0.24654844
• 摩尔折射率: 108.1709 cm^3
• 极化性: 42.443073 Å^3
• 极化表面积: 75.7 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: 2
• Log P: -1.01
• LOG S: -2.37
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 7