1-{6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 535122
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C15H23N3O2/c1-11(20)12-4-5-15(16-6-12)18-8-13(7-17(2)3)14(9-18)10-19/h4-6,13-14,19H,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: UXTPBGBEXXXQDD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.331097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.033169
• LogD (pH = 7.4): -1.1686169
• Log P: 0.06996817
• 摩尔折射率: 80.9168 cm^3
• 极化性: 30.455462 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -0.1
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5