1-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]pentane-1,2,3,4,5-pentol

• ChemBase编号: 182187
• 分子式: C15H28N2O6
• 平均质量: 332.39262
• 单一同位素质量: 332.19473663
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)C(C(C(C(O)CO)O)O)O)C2)C)O)C
• Canonical SMILES: OCC(C(C(C(C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C)O)O)O)O
• InChI: InChI=1S/C15H28N2O6/c1-14-4-16-6-15(2,13(14)23)7-17(5-14)12(16)11(22)10(21)9(20)8(19)3-18/h8-13,18-23H,3-7H2,1-2H3/t8?,9?,10?,11?,12?,13?,14-,15+
• InChIKey: SROWMOMOKMQMBI-XHDBOCNNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]pentane-1,2,3,4,5-pentol
• IUPAC传统名: 1-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]pentane-1,2,3,4,5-pentol

登记号

• PubChem SID: 164238097
• PubChem CID: 3132862

理论计算性质

• Acid pKa: 12.531924
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -3.176424
• LogD (pH = 7.4): -2.9436748
• Log P: -2.939728
• 摩尔折射率: 81.1568 cm^3
• 极化性: 33.062202 Å^3
• 极化表面积: 127.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds