(3S,4R)-1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 668315
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H19N3O4/c1-15(22)4-5-18(7-12(15)20)14(21)9-2-3-10-11(6-9)17-13(8-19)16-10/h2-3,6,12,19-20,22H,4-5,7-8H2,1H3,(H,16,17)/t12-,15+/m0/s1
• InChIKey: ONUUMGCBPMWGEZ-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{[2-(hydroxymethyl)-1H-benzimidazol-5-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• 质子供体: 4
• LogD (pH = 5.5): -1.2398211
• LogD (pH = 7.4): -1.2286865
• Log P: -1.2283453
• 摩尔折射率: 79.4428 cm^3
• 极化性: 31.523378 Å^3
• 极化表面积: 109.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.691748
• 质子受体: 5

Provided by Chembridge

• 质子供体: 4
• Log P: -1.73
• LOG S: -1.26
• 极化表面积: 109.68 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5