(2S,4R)-4-amino-1-[(2-methoxypyrimidin-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 681178
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C14H23N5O2/c1-9(2)18-13(20)12-4-11(15)8-19(12)7-10-5-16-14(21-3)17-6-10/h5-6,9,11-12H,4,7-8,15H2,1-3H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: CXYDRDSNRLIQGZ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2-methoxypyrimidin-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.757158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4468026
• LogD (pH = 7.4): -2.3935132
• Log P: -0.45647892
• 摩尔折射率: 79.9068 cm^3
• 极化性: 31.184454 Å^3
• 极化表面积: 93.37 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: 2
• Log P: -0.13
• LOG S: -2.54
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5