2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 466412
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H30N4O4/c1-13-19(15(3)25)14(2)23(20-13)11-18(26)22-9-16(17(10-22)12-24)8-21-4-6-27-7-5-21/h16-17,24H,4-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VZTFTFCSAPKHAF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-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-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.064839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4098752
• LogD (pH = 7.4): -1.9497453
• Log P: -1.7561768
• 摩尔折射率: 113.7509 cm^3
• 极化性: 39.145218 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.56
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6