2-[benzyl(methyl)amino]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 724414
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)CN(Cc2ccccc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C22H36N4O2/c1-23-9-6-10-25(12-11-23)14-20-15-26(16-21(20)18-27)22(28)17-24(2)13-19-7-4-3-5-8-19/h3-5,7-8,20-21,27H,6,9-18H2,1-2H3/t20-,21-/m1/s1
• InChIKey: QHGYCXKCSRLBEM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-(N-benzyl-N-methylglycyl)-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): -5.4953856
• LogD (pH = 7.4): -2.382964
• Log P: -0.0056393985
• 摩尔折射率: 115.0872 cm^3
• 极化性: 44.745724 Å^3
• 极化表面积: 50.26 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: 1
• Log P: 0.88
• LOG S: -2.78
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 7