1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 548711
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CN(Cc1cccnc1)C)N(C)C
• InChI: InChI=1S/C16H26N4O2/c1-18(2)14-7-15(12-21)20(10-14)16(22)11-19(3)9-13-5-4-6-17-8-13/h4-6,8,14-15,21H,7,9-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CWDSFFSAYHHPSL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: ((2S,4R)-4-(dimethylamino)-1-{[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.091532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9800854
• LogD (pH = 7.4): -2.0568128
• Log P: -0.8481256
• 摩尔折射率: 86.6922 cm^3
• 极化性: 33.836117 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -1.67
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6