(1S,5R)-3-(1H-indole-2-carbonyl)-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase编号: 222013
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: [C@@]12(C([C@](CN(C(=O)c3[nH]c4c(c3)cccc4)C1)(CN(C2)C)C)O)C
• Canonical SMILES: CN1C[C@]2(C)CN(C[C@](C1)(C2O)C)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-18-9-21(3)10-19(2,17(18)24)12-22(11-18)16(23)15-8-13-6-4-5-7-14(13)20-15/h4-8,17,20,24H,9-12H2,1-3H3/t17?,18-,19+
• InChIKey: LNNRXGVMXZSMRY-YQQQUEKLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-indole-2-carbonyl)-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC传统名: (1S,5R)-3-(1H-indole-2-carbonyl)-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

登记号

• PubChem SID: 164277923
• PubChem CID: 39377545

理论计算性质

• Acid pKa: 12.322106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4898665
• LogD (pH = 7.4): 0.2824904
• Log P: 1.2171925
• 摩尔折射率: 94.1516 cm^3
• 极化性: 37.480194 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 1
• 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