2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 513404
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H30N4O4/c1-12-18(14(3)25)13(2)22(19-12)10-17(26)21-8-15(16(9-21)11-24)7-20(4)5-6-23/h15-16,23-24H,5-11H2,1-4H3/t15-,16-/m1/s1
• InChIKey: KDYYTGVYIADFGP-HZPDHXFCSA-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-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.952295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.4278593
• LogD (pH = 7.4): -3.8326719
• Log P: -2.2277784
• 摩尔折射率: 110.9687 cm^3
• 极化性: 37.959118 Å^3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.47
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 8