[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 342199
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)c2ncc(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(cn1)C
• InChI: InChI=1S/C18H30N4O2/c1-14-5-6-17(19-9-14)18(24)22-11-15(16(12-22)13-23)10-21(4)8-7-20(2)3/h5-6,9,15-16,23H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: CBYNKQBAEFSBJH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(5-methylpyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(5-methylpyridin-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6516564
• LogD (pH = 7.4): -2.035804
• Log P: 0.025727926
• 摩尔折射率: 97.332 cm^3
• 极化性: 37.234043 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: -0.79
• LOG S: -2.27
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7