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

• ChemBase编号: 480653
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C14H24N4O3/c1-17(5-6-21-2)7-11-8-18(9-12(11)10-19)14(20)13-3-4-15-16-13/h3-4,11-12,19H,5-10H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
• InChIKey: IFAAFTDBYAJMQF-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.33724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1996627
• LogD (pH = 7.4): -2.578626
• Log P: -1.2360557
• 摩尔折射率: 81.1595 cm^3
• 极化性: 30.55261 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -3.53
• LOG S: 0.34
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7