methyl (2R)-2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-4-methylpentanoate

• ChemBase编号: 183987
• 分子式: C14H24N2O4S
• 平均质量: 316.41636
• 单一同位素质量: 316.14567826
• SMILES: N1(C(C(=O)N[C@@H](C(=O)OC)CC(C)C)CSC1(C)C)C=O
• Canonical SMILES: O=CN1C(CSC1(C)C)C(=O)N[C@@H](C(=O)OC)CC(C)C
• InChI: InChI=1S/C14H24N2O4S/c1-9(2)6-10(13(19)20-5)15-12(18)11-7-21-14(3,4)16(11)8-17/h8-11H,6-7H2,1-5H3,(H,15,18)/t10-,11?/m1/s1
• InChIKey: ILYOTNJRUHYBJK-NFJWQWPMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-[(3-formyl-2,2-dimethyl-1,3-thiazolidin-4-yl)formamido]-4-methylpentanoate

登记号

• PubChem SID: 164239897
• PubChem CID: 16395854

理论计算性质

• Acid pKa: 12.314026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8189966
• LogD (pH = 7.4): 0.8189921
• Log P: 0.8189967
• 摩尔折射率: 81.3169 cm^3
• 极化性: 32.104588 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds