methyl (2S,4R)-4-(dimethylamino)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 324761
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)C)C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1C)C(C)C)N(C)C
• InChI: InChI=1S/C17H26N4O3/c1-10(2)15-18-8-13(11(3)19-15)16(22)21-9-12(20(4)5)7-14(21)17(23)24-6/h8,10,12,14H,7,9H2,1-6H3/t12-,14+/m1/s1
• InChIKey: KYSCJBJRFZHWBD-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6671098
• LogD (pH = 7.4): 0.1208818
• Log P: 0.93581116
• 摩尔折射率: 91.1961 cm^3
• 极化性: 34.916542 Å^3
• 极化表面积: 75.63 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.69
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5