2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 348309
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H26N4O3/c1-12-20(14(3)25)13(2)24(22-12)11-19(26)23-9-17(18(21)10-23)15-5-7-16(27-4)8-6-15/h5-8,17-18H,9-11,21H2,1-4H3/t17-,18+/m1/s1
• InChIKey: FNUKYKWSVDSRNO-MSOLQXFVSA-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,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8347623
• LogD (pH = 7.4): -1.4014788
• Log P: 0.014752034
• 摩尔折射率: 114.2966 cm^3
• 极化性: 39.577904 Å^3
• 极化表面积: 90.45 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: 1.54
• LOG S: -3.22
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5