(12S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

• ChemBase编号: 187830
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: N12C3C(C(=O)O[C@H]3C)C(CC1c1c(CC2)cccc1)O
• Canonical SMILES: C[C@@H]1OC(=O)C2C1N1CCc3c(C1CC2O)cccc3
• InChI: InChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/t9-,12?,13?,14?,15?/m0/s1
• InChIKey: MPEJFJFZVUSBET-LUDIUJKQSA-N

名称和登记号

名称

• IUPAC标准名: (12S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC传统名: (12S)-16-hydroxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one

登记号

• PubChem SID: 164243740
• PubChem CID: 16396903

理论计算性质

• Acid pKa: 14.578607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60126007
• LogD (pH = 7.4): 1.0362054
• Log P: 1.3904223
• 摩尔折射率: 74.1694 cm^3
• 极化性: 29.389885 Å^3
• 极化表面积: 49.77 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

• 简要说明: Racemic
• 分类: Rare Derivatives of Natural Compounds