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

• ChemBase编号: 481054
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)c2nc(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(n1)C
• InChI: InChI=1S/C18H31N5O2/c1-13-8-17(20-14(2)19-13)18(25)23-10-15(16(11-23)12-24)9-22(5)7-6-21(3)4/h8,15-16,24H,6-7,9-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: WWUNISLQSGMZHV-HZPDHXFCSA-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-dimethylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.277955
• LogD (pH = 7.4): -2.566368
• Log P: -0.50055647
• 摩尔折射率: 100.3279 cm^3
• 极化性: 38.116592 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.16
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7