1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase编号: 317181
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: N1(C(=O)CCc2oc(c3sccc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C17H21NO4S/c1-17(21)8-9-18(11-15(17)19)16(20)7-5-12-4-6-13(22-12)14-3-2-10-23-14/h2-4,6,10,15,19,21H,5,7-9,11H2,1H3/t15-,17+/m0/s1
• InChIKey: LZWXESSOVHKXDM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• 别名: (3S*,4R*)-4-methyl-1-{3-[5-(2-thienyl)-2-furyl]propanoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85302746
• LogD (pH = 7.4): 0.8530272
• Log P: 0.8530276
• 摩尔折射率: 87.4903 cm^3
• 极化性: 35.11915 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4