(1S,18R)-10-methyl-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid

• ChemBase编号: 194734
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: N12C(=O)C3[C@@]4(C1C1C(c5c2ccc(c5)C)OCC1)O[C@H](C3C(=O)O)C=C4
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N1C3C3CCOC3c3c1ccc(c3)C)O2
• InChI: InChI=1S/C20H19NO5/c1-9-2-3-12-11(8-9)16-10(5-7-25-16)17-20-6-4-13(26-20)14(19(23)24)15(20)18(22)21(12)17/h2-4,6,8,10,13-17H,5,7H2,1H3,(H,23,24)/t10?,13-,14?,15?,16?,17?,20+/m1/s1
• InChIKey: MPMGYYYSXBITBB-YUQUNXNYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,18R)-10-methyl-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.0^1,^1^6.0^2,^1^4.0^3,^7.0^8,^1^3]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid
• IUPAC传统名: (1S,18R)-10-methyl-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.0^1,^1^6.0^2,^1^4.0^3,^7.0^8,^1^3]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid

登记号

• PubChem SID: 164250644
• PubChem CID: 16398385

理论计算性质

• Acid pKa: 3.8570921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43063176
• LogD (pH = 7.4): -2.018785
• Log P: 1.2164452
• 摩尔折射率: 91.259 cm^3
• 极化性: 35.297356 Å^3
• 极化表面积: 76.07 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

• 分类: Derivatives & analogs of Natural Compounds