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

• ChemBase编号: 462661
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)c2cnc(cc2)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)c1ccc(nc1)C
• InChI: InChI=1S/C18H30N4O2/c1-14-5-6-15(9-19-14)18(24)22-11-16(17(12-22)13-23)10-21(4)8-7-20(2)3/h5-6,9,16-17,23H,7-8,10-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: BOWOFPXMOAYIOG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(6-methyl-3-pyridinyl)carbonyl]-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): -4.4482164
• LogD (pH = 7.4): -2.8040793
• Log P: -0.7421736
• 摩尔折射率: 97.2543 cm^3
• 极化性: 37.229202 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: -1.08
• LOG S: -2.03
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7