(1R,9R)-9-methyl-11-oxo-N-phenyl-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase编号: 192841
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: [C@]12(N(C(=O)C([C@@H](C2)c2c(O1)cccc2)C(=O)Nc1ccccc1)CC=C)C
• Canonical SMILES: C=CCN1C(=O)C(C(=O)Nc2ccccc2)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C22H22N2O3/c1-3-13-24-21(26)19(20(25)23-15-9-5-4-6-10-15)17-14-22(24,2)27-18-12-8-7-11-16(17)18/h3-12,17,19H,1,13-14H2,2H3,(H,23,25)/t17?,19?,22-/m1/s1
• InChIKey: OPCBTWZIBXRBKH-RKOYOZNISA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-9-methyl-11-oxo-N-phenyl-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC传统名: (1R,9R)-9-methyl-11-oxo-N-phenyl-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

登记号

• PubChem SID: 164248751
• PubChem CID: 16397926

理论计算性质

• Acid pKa: 12.876938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4257321
• LogD (pH = 7.4): 3.4257307
• Log P: 3.4257321
• 摩尔折射率: 104.4949 cm^3
• 极化性: 39.71694 Å^3
• 极化表面积: 58.64 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