(12S)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione

• ChemBase编号: 187703
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: N12C3=C(C(=O)O[C@H]3C)C(=O)CC1c1c(CC2)cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)CCN1C2CC(=O)C2=C1[C@H](C)OC2=O
• InChI: InChI=1S/C17H17NO4/c1-9-16-15(17(20)22-9)14(19)8-13-12-4-3-11(21-2)7-10(12)5-6-18(13)16/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-,13?/m0/s1
• InChIKey: SWVAAXVZZQDMOJ-LLTODGECSA-N

名称和登记号

名称

• IUPAC标准名: (12S)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraene-14,16-dione
• IUPAC传统名: (12S)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraene-14,16-dione

登记号

• PubChem SID: 164243613
• PubChem CID: 16396885

理论计算性质

• Acid pKa: 14.261196
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9800857
• LogD (pH = 7.4): 1.9824289
• Log P: 1.982459
• 摩尔折射率: 81.1066 cm^3
• 极化性: 30.751421 Å^3
• 极化表面积: 55.84 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 Diastereomers(3:2)
• 分类: Rare Derivatives of Natural Compounds