N-[(3S,4R)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 825435
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-10(2)14-7-20(8-15(14)19-13(5)22)16(23)9-21-12(4)6-11(3)18-17(21)24/h6,10,14-15H,7-9H2,1-5H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: CPTFESLOKLPZME-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)acetyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.434911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66521394
• LogD (pH = 7.4): -0.66521376
• Log P: -0.66521376
• 摩尔折射率: 91.4975 cm^3
• 极化性: 34.73545 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.62
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4