(2S,4R)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 348666
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C)N
• InChI: InChI=1S/C20H27N5O2/c1-4-22-19(26)18-10-17(21)12-24(18)20(27)16-7-5-15(6-8-16)11-25-14(3)9-13(2)23-25/h5-9,17-18H,4,10-12,21H2,1-3H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: WXAJMJPSQVPJKX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.224075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.573207
• LogD (pH = 7.4): -1.3684111
• Log P: 0.36920196
• 摩尔折射率: 116.0008 cm^3
• 极化性: 39.74913 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5