methyl (2R,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 406629
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C14H21N3O3S/c1-3-21-14-15-7-10(8-16-14)9-17-5-4-11(18)6-12(17)13(19)20-2/h7-8,11-12,18H,3-6,9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: NSVRVUMDGXCVKC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6151037
• LogD (pH = 7.4): 0.70380205
• Log P: 0.70505863
• 摩尔折射率: 83.091 cm^3
• 极化性: 32.240425 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.73
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6