(11R)-2,9,9-trimethyl-18-oxo-1-azatetracyclo[9.7.0.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid

• ChemBase编号: 189337
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: N12C(=O)c3c([C@H]1CC(c1c(C2C)cccc1)(C)C)cccc3C(=O)O
• Canonical SMILES: CC1N2[C@H](CC(c3c1cccc3)(C)C)c1c(C2=O)c(ccc1)C(=O)O
• InChI: InChI=1S/C21H21NO3/c1-12-13-7-4-5-10-16(13)21(2,3)11-17-14-8-6-9-15(20(24)25)18(14)19(23)22(12)17/h4-10,12,17H,11H2,1-3H3,(H,24,25)/t12?,17-/m1/s1
• InChIKey: NQBARXGSXIAIJK-RGUGMKFQSA-N

名称和登记号

名称

• IUPAC标准名: (11R)-2,9,9-trimethyl-18-oxo-1-azatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid
• IUPAC传统名: (11R)-2,9,9-trimethyl-18-oxo-1-azatetracyclo[9.7.0.0^3,^8.0^1^2,^1^7]octadeca-3(8),4,6,12,14,16-hexaene-16-carboxylic acid

登记号

• PubChem SID: 164245247
• PubChem CID: 16397303

理论计算性质

• Acid pKa: 3.6086962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0653865
• LogD (pH = 7.4): 0.6123902
• Log P: 3.952387
• 摩尔折射率: 96.3765 cm^3
• 极化性: 36.499935 Å^3
• 极化表面积: 57.61 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

• 简要说明: 2 Isomers (2:1)
• 分类: Rare Derivatives of Natural Compounds