2-(1,2,3,4,5-pentahydroxypentyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 191430
• 分子式: C19H34N2O6
• 平均质量: 386.48306
• 单一同位素质量: 386.24168682
• SMILES: [C@]12(C(=O)C3(CN(C(N(C1)C3)C(C(C(C(O)CO)O)O)O)C2)C(C)C)C(C)C
• Canonical SMILES: OCC(C(C(C(C1N2C[C@@]3(CN1CC(C2)(C3=O)C(C)C)C(C)C)O)O)O)O
• InChI: InChI=1S/C19H34N2O6/c1-10(2)18-6-20-8-19(11(3)4,17(18)27)9-21(7-18)16(20)15(26)14(25)13(24)12(23)5-22/h10-16,22-26H,5-9H2,1-4H3/t12?,13?,14?,15?,16?,18-,19?
• InChIKey: WOPHSSJTAPPKNL-JPBCRIDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4,5-pentahydroxypentyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1r,5r)-5,7-diisopropyl-2-(1,2,3,4,5-pentahydroxypentyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164247340
• PubChem CID: 3719101

理论计算性质

• Acid pKa: 12.5420265
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.3547615
• LogD (pH = 7.4): -0.5849048
• Log P: -0.5569979
• 摩尔折射率: 98.8395 cm^3
• 极化性: 39.83649 Å^3
• 极化表面积: 124.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds