2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 670842
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nc(C)ccc1C#N
• InChI: InChI=1S/C15H22N4O/c1-11-4-5-12(6-16)15(17-11)19-8-13(7-18(2)3)14(9-19)10-20/h4-5,13-14,20H,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: KXGYBKUDKFADMF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.417403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8338559
• LogD (pH = 7.4): -1.4074079
• Log P: 0.499787
• 摩尔折射率: 80.8271 cm^3
• 极化性: 30.316227 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -0.66
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4