(1S,9S)-11-[(2-methoxy-5-{[(2E)-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene]methyl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 186880
• 分子式: C30H30N2O3
• 平均质量: 466.5708
• 单一同位素质量: 466.22564283
• SMILES: n12c([C@@H]3CN(Cc4cc(/C=C\5/C(=O)c6c(CC5)cccc6)ccc4OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/1\CCc2c(C1=O)cccc2
• InChI: InChI=1S/C30H30N2O3/c1-35-28-12-9-20(13-23-11-10-22-5-2-3-6-26(22)30(23)34)14-25(28)19-31-16-21-15-24(18-31)27-7-4-8-29(33)32(27)17-21/h2-9,12-14,21,24H,10-11,15-19H2,1H3/b23-13+/t21?,24-/m0/s1
• InChIKey: JSUSZJJLUIBMTH-GGZKWPCLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(2-methoxy-5-{[(2E)-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene]methyl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[(2-methoxy-5-{[(2E)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164242790
• PubChem CID: 1756926

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5845854
• LogD (pH = 7.4): 3.3463862
• Log P: 4.0323215
• 摩尔折射率: 141.7139 cm^3
• 极化性: 52.896786 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 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