[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 555977
• 分子式: C14H26N4O4S
• 平均质量: 346.44564
• 单一同位素质量: 346.16747633
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)S(=O)(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C14H26N4O4S/c1-16(4-5-22-3)7-12-8-18(9-13(12)11-19)23(20,21)14-6-15-17(2)10-14/h6,10,12-13,19H,4-5,7-9,11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: GIEUQDHGBHLXPR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-methylpyrazol-4-ylsulfonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.415668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.705734
• LogD (pH = 7.4): -3.0836241
• Log P: -1.5382409
• 摩尔折射率: 99.827 cm^3
• 极化性: 34.79459 Å^3
• 极化表面积: 87.9 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: -1.79
• LOG S: 0.46
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7