[(3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 342369
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(Cc2c(nccc2)N)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccnc1N
• InChI: InChI=1S/C14H24N4O/c1-17(2)6-12-8-18(9-13(12)10-19)7-11-4-3-5-16-14(11)15/h3-5,12-13,19H,6-10H2,1-2H3,(H2,15,16)/t12-,13-/m1/s1
• InChIKey: JOIYBDVSKNDWSP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2-aminopyridin-3-yl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4667063
• LogD (pH = 7.4): -2.9006739
• Log P: -0.4832524
• 摩尔折射率: 79.3285 cm^3
• 极化性: 30.083778 Å^3
• 极化表面积: 65.62 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: 2
• Log P: -0.72
• LOG S: 0.49
• 极化表面积: 65.62 Å^2
• 可自由旋转的化学键: 5