(3S,4R)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 846129
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: N1(C(=O)c2oc(cc2)CSc2nc(cc(n2)C)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1nc(SCc2ccc(o2)C(=O)N2CC[C@@]([C@H](C2)O)(C)O)nc(c1)C
• InChI: InChI=1S/C18H23N3O4S/c1-11-8-12(2)20-17(19-11)26-10-13-4-5-14(25-13)16(23)21-7-6-18(3,24)15(22)9-21/h4-5,8,15,22,24H,6-7,9-10H2,1-3H3/t15-,18+/m0/s1
• InChIKey: BEIXFNCNQNNRLH-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}furan-2-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-2-furoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2668424
• LogD (pH = 7.4): 0.27079737
• Log P: 0.27084842
• 摩尔折射率: 100.0258 cm^3
• 极化性: 37.913 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.04
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4