1-{6-hydroxy-5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}pentane-1,2,3,4,5-pentol

• ChemBase编号: 221130
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: C12(C(C3(CN(C(N(C2)C3)C(C(C(C(O)CO)O)O)O)C1)c1ccccc1)O)c1ccccc1
• Canonical SMILES: OCC(C(C(C(C1N2CC3(CN1CC(C2)(C3O)c1ccccc1)c1ccccc1)O)O)O)O
• InChI: InChI=1S/C25H32N2O6/c28-11-18(29)19(30)20(31)21(32)22-26-12-24(16-7-3-1-4-8-16)13-27(22)15-25(14-26,23(24)33)17-9-5-2-6-10-17/h1-10,18-23,28-33H,11-15H2
• InChIKey: AVBHCSRLNBEMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-5,7-diphenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}pentane-1,2,3,4,5-pentol
• IUPAC传统名: 1-{6-hydroxy-5,7-diphenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}pentane-1,2,3,4,5-pentol

登记号

• PubChem SID: 164277040
• PubChem CID: 42648734

理论计算性质

• Acid pKa: 12.52576
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -1.0197968
• LogD (pH = 7.4): -0.678778
• Log P: -0.6721201
• 摩尔折射率: 121.3468 cm^3
• 极化性: 48.306736 Å^3
• 极化表面积: 127.86 Å^2
• 可自由旋转的化学键: 7
• 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