methyl (1S,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

• ChemBase编号: 193175
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: N12C(=O)C3[C@@]4(C1C(C(=O)C(C2c1occc1)C)C)O[C@H](C3C(=O)OC)C=C4
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N1C3C(C)C(=O)C(C1c1ccco1)C)O2
• InChI: InChI=1S/C20H21NO6/c1-9-15(12-5-4-8-26-12)21-17(10(2)16(9)22)20-7-6-11(27-20)13(19(24)25-3)14(20)18(21)23/h4-11,13-15,17H,1-3H3/t9?,10?,11-,13?,14?,15?,17?,20+/m1/s1
• InChIKey: VEGDJTLZYKPHPF-YIMJXHDKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate
• IUPAC传统名: methyl (1S,11R)-6-(furan-2-yl)-3,5-dimethyl-4,8-dioxo-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate

登记号

• PubChem SID: 164249085
• PubChem CID: 16398023

理论计算性质

• Acid pKa: 15.872132
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2746128
• LogD (pH = 7.4): 1.2746129
• Log P: 1.2746129
• 摩尔折射率: 92.6889 cm^3
• 极化性: 36.347694 Å^3
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 3
• 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