2-{5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 862577
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H28N4O4/c1-23(7-8-28-2)10-14-11-24(12-15(14)13-25)20(27)18-9-17(21-22-18)16-5-3-4-6-19(16)26/h3-6,9,14-15,25-26H,7-8,10-13H2,1-2H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: USAKVSKVSRYAIR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-{5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.051739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9274213
• LogD (pH = 7.4): -1.3150774
• Log P: -0.4934747
• 摩尔折射率: 108.1541 cm^3
• 极化性: 42.06186 Å^3
• 极化表面积: 101.92 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: 3
• Log P: -2.66
• LOG S: -0.49
• 极化表面积: 101.92 Å^2
• 可自由旋转的化学键: 8