(12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,11(15)-pentaene-14,16-dione

• ChemBase编号: 185978
• 分子式: C16H13NO3
• 平均质量: 267.27932
• 单一同位素质量: 267.08954328
• SMILES: n12c3c(C(=O)O[C@H]3C)c(=O)cc1c1c(CC2)cccc1
• Canonical SMILES: C[C@@H]1OC(=O)c2c1n1CCc3c(c1cc2=O)cccc3
• InChI: InChI=1S/C16H13NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,8-9H,6-7H2,1H3/t9-/m0/s1
• InChIKey: PTTHOUYDANTJBB-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2,4,6,11(15)-pentaene-14,16-dione
• IUPAC传统名: (12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2,4,6,11(15)-pentaene-14,16-dione

登记号

• PubChem SID: 164241888
• PubChem CID: 7077325

理论计算性质

• Acid pKa: 14.107547
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.051328
• LogD (pH = 7.4): 2.0513773
• Log P: 2.051378
• 摩尔折射率: 76.2675 cm^3
• 极化性: 28.043333 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds