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

• ChemBase编号: 697977
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O2/c1-23(12-18-6-8-22-9-7-18)16-21(27)25-14-19(20(15-25)17-26)13-24-10-4-2-3-5-11-24/h6-9,19-20,26H,2-5,10-17H2,1H3/t19-,20-/m1/s1
• InChIKey: DKZNULAWRNNRFR-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.644009
• LogD (pH = 7.4): -2.3112066
• Log P: 0.16454366
• 摩尔折射率: 108.7578 cm^3
• 极化性: 42.314133 Å^3
• 极化表面积: 59.91 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: 1.09
• LOG S: -1.56
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7