[(3R,4R)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 390674
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)n(nc(c1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C16H26N4O3/c1-12-7-15(18(2)17-12)16(22)20-9-13(14(10-20)11-21)8-19-3-5-23-6-4-19/h7,13-14,21H,3-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ANSKOEXWZYJHEO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0581095
• LogD (pH = 7.4): -1.6040298
• Log P: -1.413785
• 摩尔折射率: 99.2475 cm^3
• 极化性: 33.343384 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.79
• LOG S: -0.48
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4