[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 420595
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H32N4O2/c1-14-8-16(9-15(2)20-14)19(25)23-11-17(18(12-23)13-24)10-22(5)7-6-21(3)4/h8-9,17-18,24H,6-7,10-13H2,1-5H3/t17-,18-/m1/s1
• InChIKey: NTNGCOCFOUHUAS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2,6-dimethylisonicotinoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.361197
• LogD (pH = 7.4): -2.6733375
• Log P: -0.6108034
• 摩尔折射率: 101.8458 cm^3
• 极化性: 38.993584 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: -0.71
• LOG S: -2.44
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7