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

• ChemBase编号: 851857
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)cn(nc1)c1ccccc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-22(8-9-27-2)11-17-12-23(13-18(17)15-25)20(26)16-10-21-24(14-16)19-6-4-3-5-7-19/h3-7,10,14,17-18,25H,8-9,11-13,15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: DGWDBEVZXCUTEK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8039043
• LogD (pH = 7.4): -1.1823763
• Log P: 0.3643271
• 摩尔折射率: 106.2058 cm^3
• 极化性: 40.76849 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8