(5S,7R)-2-(2,2-dimethyloxan-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase编号: 217994
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)C1CC(OCC1)(C)C)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@]([C@H]2O)(CN(C1)C3C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C19H34N2O2/c1-5-18-10-20-12-19(6-2,16(18)22)13-21(11-18)15(20)14-7-8-23-17(3,4)9-14/h14-16,22H,5-13H2,1-4H3/t14?,15?,16-,18-,19+
• InChIKey: CJWKUPIDTJTICU-IOGGWFRPSA-N

名称和登记号

名称

• IUPAC标准名: (5S,7R)-2-(2,2-dimethyloxan-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC传统名: (1r,5R,6s,7S)-2-(2,2-dimethyloxan-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

登记号

• PubChem SID: 164273904
• PubChem CID: 16407980

理论计算性质

• Acid pKa: 14.153713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04675319
• LogD (pH = 7.4): 1.7495264
• Log P: 2.165439
• 摩尔折射率: 92.6222 cm^3
• 极化性: 37.173294 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 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