methyl (2S,3R)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoate

• ChemBase编号: 120316
• 分子式: C12H22N2O3
• 平均质量: 242.31468
• 单一同位素质量: 242.16304257
• SMILES: C(=O)(N[C@H](C(=O)OC)[C@@H](CC)C)N1CCCC1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCCC1)C
• InChI: InChI=1S/C12H22N2O3/c1-4-9(2)10(11(15)17-3)13-12(16)14-7-5-6-8-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m1/s1
• InChIKey: HYPMZNNOHDVJTD-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoate
• IUPAC传统名: methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
• 别名: (2S,3R)-methyl 3-methyl-2-(pyrrolidine-1-carboxamido)pentanoate

登记号

• PubChem SID: 162214669
• PubChem CID: 940765

理论计算性质

• Acid pKa: 14.951435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2376972
• LogD (pH = 7.4): 1.2376972
• Log P: 1.2376972
• 摩尔折射率: 64.3179 cm^3
• 极化性: 25.249878 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds