2-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 373510
• 分子式: C15H23ClN4O3
• 平均质量: 342.82112
• 单一同位素质量: 342.1458683
• SMILES: N1(C(=O)Cn2ncc(c2)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C15H23ClN4O3/c16-14-5-17-20(9-14)10-15(22)19-7-12(13(8-19)11-21)6-18-1-3-23-4-2-18/h5,9,12-13,21H,1-4,6-8,10-11H2/t12-,13-/m1/s1
• InChIKey: SJJUHJVEWQHZHU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloropyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6938992
• LogD (pH = 7.4): -1.2342732
• Log P: -1.0407112
• 摩尔折射率: 98.4117 cm^3
• 极化性: 33.818295 Å^3
• 极化表面积: 70.83 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: 1
• Log P: -0.67
• LOG S: -2.44
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5