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

• ChemBase编号: 696995
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-12-7-16(19-13(2)18-12)17(23)21-9-14(15(10-21)11-22)8-20(3)5-6-24-4/h7,14-15,22H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: RDGRVPLQZQRSSI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}-3-pyrrolidinyl)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): -3.8482866
• LogD (pH = 7.4): -2.1684875
• Log P: -0.6204898
• 摩尔折射率: 93.3523 cm^3
• 极化性: 35.463345 Å^3
• 极化表面积: 78.79 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: -2.11
• LOG S: -1.16
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7