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

• ChemBase编号: 571232
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(nc1)SC)C
• InChI: InChI=1S/C16H26N4O3S/c1-19(4-5-23-2)8-13-9-20(10-14(13)11-21)15(22)12-6-17-16(24-3)18-7-12/h6-7,13-14,21H,4-5,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: NRSVISOEFQLXMP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{[2-(methylthio)pyrimidin-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): -3.5062275
• LogD (pH = 7.4): -1.8847018
• Log P: -0.3379986
• 摩尔折射率: 97.2133 cm^3
• 极化性: 36.856155 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: -2.1
• LOG S: -1.3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8