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

• ChemBase编号: 555787
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H28N4O2/c1-19(2)9-15-10-21(11-16(15)13-22)17(23)12-20(3)8-14-5-4-6-18-7-14/h4-7,15-16,22H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: AHJXFLKONMTYNW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]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): -5.681335
• LogD (pH = 7.4): -3.0261073
• Log P: -1.1303911
• 摩尔折射率: 92.0148 cm^3
• 极化性: 35.67673 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: -0.73
• LOG S: -0.92
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7