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

• ChemBase编号: 857916
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(nc1)CC)C
• InChI: InChI=1S/C16H26N4O2/c1-4-15-17-6-12(7-18-15)16(22)20-9-13(8-19(3)5-2)14(10-20)11-21/h6-7,13-14,21H,4-5,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: WQODVRHBOPFTFI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(2-ethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(2-ethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(2-ethyl-5-pyrimidinyl)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): -3.5717034
• LogD (pH = 7.4): -2.1735418
• Log P: -0.090510875
• 摩尔折射率: 87.4648 cm^3
• 极化性: 32.984238 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6