2,3-dimethoxy-6-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzoic acid

• ChemBase编号: 222032
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1c(c(c(cc1)OC)OC)C(=O)O)C2)C)O)C
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C
• InChI: InChI=1S/C19H26N2O5/c1-18-7-20-9-19(2,17(18)24)10-21(8-18)15(20)11-5-6-12(25-3)14(26-4)13(11)16(22)23/h5-6,15,17,24H,7-10H2,1-4H3,(H,22,23)/t15?,17?,18-,19+
• InChIKey: PUYLVNOVKWLKTA-XPYVTTBUSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-6-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzoic acid
• IUPAC传统名: 2,3-dimethoxy-6-[(1r,5S,7R)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzoic acid

登记号

• PubChem SID: 164277942
• PubChem CID: 39377571

理论计算性质

• Acid pKa: 1.3801979
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1756155
• LogD (pH = 7.4): -2.1059191
• Log P: -0.89470047
• 摩尔折射率: 95.8097 cm^3
• 极化性: 37.62447 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 4
• 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