2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 684658
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H33N5O2/c1-15-16(2)24(14-20-15)12-19(26)23-10-17(18(11-23)13-25)9-22-6-4-5-21(3)7-8-22/h14,17-18,25H,4-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: ZGEKGTVPRAWIGZ-QZTJIDSGSA-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-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]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): -6.1006665
• LogD (pH = 7.4): -3.757698
• Log P: -1.5108986
• 摩尔折射率: 104.1372 cm^3
• 极化性: 39.881847 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.69
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5