(2S,4R)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(2,2-dimethylpropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 864119
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)[C@H]1NC[C@H](NC(=O)C(C)(C)C)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)C(C)(C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H29N5O3/c1-11-8-12(2)23(17(26)21-11)7-6-19-15(24)14-9-13(10-20-14)22-16(25)18(3,4)5/h8,13-14,20H,6-7,9-10H2,1-5H3,(H,19,24)(H,22,25)/t13-,14+/m1/s1
• InChIKey: HVHJGTBWXMJBSV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(2,2-dimethylpropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-(2,2-dimethylpropanamido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-4-[(2,2-dimethylpropanoyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.074869
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4820688
• LogD (pH = 7.4): -1.9975123
• Log P: -0.45271185
• 摩尔折射率: 99.2069 cm^3
• 极化性: 38.098873 Å^3
• 极化表面积: 102.9 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: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.94
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6