N-[(3S,4R)-1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 389458
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C)C(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H30N4O3/c1-11(2)16-9-22(10-17(16)20-15(6)25)18(26)7-8-23-13(4)19(14(5)24)12(3)21-23/h11,16-17H,7-10H2,1-6H3,(H,20,25)/t16-,17+/m0/s1
• InChIKey: LNYCJCYDCRDBJP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.043362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17456275
• LogD (pH = 7.4): -0.17394151
• Log P: -0.17393357
• 摩尔折射率: 111.0312 cm^3
• 极化性: 38.221348 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6