(12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one

• ChemBase编号: 187769
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N12C3=C(C(=O)O[C@H]3C)CCC1c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CCC2=C1[C@H](C)OC2=O
• InChI: InChI=1S/C18H21NO4/c1-10-17-12(18(20)23-10)4-5-14-13-9-16(22-3)15(21-2)8-11(13)6-7-19(14)17/h8-10,14H,4-7H2,1-3H3/t10-,14?/m0/s1
• InChIKey: BTYBADZGKGWDHC-XLLULAGJSA-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-2,4,6,11(15)-tetraen-14-one
• 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-2,4,6,11(15)-tetraen-14-one

登记号

• PubChem SID: 164243679
• PubChem CID: 13229497

理论计算性质

• Acid pKa: 15.230713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.16805
• LogD (pH = 7.4): 2.3335865
• Log P: 2.3361635
• 摩尔折射率: 87.0306 cm^3
• 极化性: 33.186016 Å^3
• 极化表面积: 48.0 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

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