2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 658881
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1C[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)Cn1cnc(c1C)C
• InChI: InChI=1S/C18H33N5O2/c1-14-15(2)23(13-19-14)11-18(25)22-9-16(17(10-22)12-24)8-21(5)7-6-20(3)4/h13,16-17,24H,6-12H2,1-5H3/t16-,17-/m1/s1
• InChIKey: HVGWCXIIRCVVNC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0276265
• LogD (pH = 7.4): -3.6091363
• Log P: -1.3993335
• 摩尔折射率: 101.2408 cm^3
• 极化性: 38.767445 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.7
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 8