methyl (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-ylsulfanyl)acetyl]piperidine-2-carboxylate

• ChemBase编号: 393657
• 分子式: C12H19NO4S
• 平均质量: 273.34856
• 单一同位素质量: 273.10347909
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)CSCC=C
• Canonical SMILES: C=CCSCC(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C12H19NO4S/c1-3-6-18-8-11(15)13-5-4-9(14)7-10(13)12(16)17-2/h3,9-10,14H,1,4-8H2,2H3/t9-,10+/m0/s1
• InChIKey: KBAMBASVYMACFV-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-ylsulfanyl)acetyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-ylsulfanyl)acetyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(allylthio)acetyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18799646
• LogD (pH = 7.4): -0.18799648
• Log P: -0.18799646
• 摩尔折射率: 70.2747 cm^3
• 极化性: 27.57723 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.34
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6