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

• ChemBase编号: 693538
• 分子式: C14H23ClN4O3
• 平均质量: 330.81042
• 单一同位素质量: 330.1458683
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(c[nH]n1)Cl
• Canonical SMILES: CN(CCOC)C[C@@H]1CN(C[C@@H]1CO)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C14H23ClN4O3/c1-18(3-4-22-2)6-10-7-19(8-11(10)9-20)14(21)13-12(15)5-16-17-13/h5,10-11,20H,3-4,6-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
• InChIKey: AKSVRQBBCXCKKV-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5956035
• LogD (pH = 7.4): -1.974858
• Log P: -0.7075981
• 摩尔折射率: 85.9643 cm^3
• 极化性: 32.518803 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: -2.07
• LOG S: -1.16
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7