(2S,4R)-4-amino-N,N-diethyl-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 516208
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)CCc1c(C)nc(nc1C)O)N)CC
• InChI: InChI=1S/C18H29N5O3/c1-5-22(6-2)17(25)15-9-13(19)10-23(15)16(24)8-7-14-11(3)20-18(26)21-12(14)4/h13,15H,5-10,19H2,1-4H3,(H,20,21,26)/t13-,15+/m1/s1
• InChIKey: BHRKVSCBVAFEGV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: -1.92
• LOG S: -1.52
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 98.8155 cm^3
• 极化性: 38.029045 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.36575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3341117
• LogD (pH = 7.4): -2.1323094
• Log P: -0.39439395