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

• ChemBase编号: 816474
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C22H30N4O3/c1-16-23-11-20(21(24-16)17-7-5-4-6-8-17)22(28)26-13-18(19(14-26)15-27)12-25(2)9-10-29-3/h4-8,11,18-19,27H,9-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: VZRUBHRCBZIXRH-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.392117
• LogD (pH = 7.4): -0.71226215
• Log P: 0.8357367
• 摩尔折射率: 113.897 cm^3
• 极化性: 44.616848 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.55
• LOG S: -2.09
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8