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

• ChemBase编号: 608266
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(c(nc(n1)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H33N5O/c1-13-14(2)19-15(3)20-18(13)23-10-16(17(11-23)12-24)9-22(6)8-7-21(4)5/h16-17,24H,7-12H2,1-6H3/t16-,17-/m1/s1
• InChIKey: QUUOXHNTSQKZCO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8956869
• LogD (pH = 7.4): -1.0236284
• Log P: 1.1920702
• 摩尔折射率: 101.6114 cm^3
• 极化性: 38.167767 Å^3
• 极化表面积: 55.73 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: 0.41
• LOG S: -0.99
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7