(12S)-4,5-dimethoxy-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: 187657
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: n12c3c(C(=O)O[C@H]3C)c(=O)cc1c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(=O)c2c1[C@H](C)OC2=O
• InChI: InChI=1S/C18H17NO5/c1-9-17-16(18(21)24-9)13(20)8-12-11-7-15(23-3)14(22-2)6-10(11)4-5-19(12)17/h6-9H,4-5H2,1-3H3/t9-/m0/s1
• InChIKey: AAPYIWQORWZFQT-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (12S)-4,5-dimethoxy-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)-4,5-dimethoxy-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: 164243567
• PubChem CID: 7078016

理论计算性质

• Acid pKa: 14.107477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7360288
• LogD (pH = 7.4): 1.7360352
• Log P: 1.7360355
• 摩尔折射率: 89.1939 cm^3
• 极化性: 33.115437 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 2
• 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