[(3R,4R)-1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 787975
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)c2c(n[nH]c2)CC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C16H26N4O3/c1-2-15-14(7-17-18-15)16(22)20-9-12(13(10-20)11-21)8-19-3-5-23-6-4-19/h7,12-13,21H,2-6,8-11H2,1H3,(H,17,18)/t12-,13-/m1/s1
• InChIKey: HUJDLXQLRURDNL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 11.529774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3431833
• LogD (pH = 7.4): -0.92675966
• Log P: -0.7569263
• 摩尔折射率: 88.7809 cm^3
• 极化性: 33.419548 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.59
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5