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

• ChemBase编号: 772008
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)c2cnccc2)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)c1cccnc1
• InChI: InChI=1S/C17H28N4O2/c1-19(2)7-8-20(3)10-15-11-21(12-16(15)13-22)17(23)14-5-4-6-18-9-14/h4-6,9,15-16,22H,7-8,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: ZTVKOHGBJONYEO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(3-pyridinylcarbonyl)-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): -4.555829
• LogD (pH = 7.4): -2.935138
• Log P: -0.8735438
• 摩尔折射率: 92.6628 cm^3
• 极化性: 35.464912 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: -1.54
• LOG S: -1.53
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7