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

• ChemBase编号: 188444
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(/C=C/C(=O)c5sccc5)c4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/C(=O)c1cccs1
• InChI: InChI=1S/C26H26N2O3S/c1-31-24-10-8-18(7-9-23(29)25-5-3-11-32-25)12-21(24)17-27-14-19-13-20(16-27)22-4-2-6-26(30)28(22)15-19/h2-12,19-20H,13-17H2,1H3/b9-7+/t19?,20-/m0/s1
• InChIKey: ZVFFNNSUFXLUOW-MWBSTFBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({2-methoxy-5-[(1E)-3-oxo-3-(thiophen-2-yl)prop-1-en-1-yl]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-[(1E)-3-oxo-3-(thiophen-2-yl)prop-1-en-1-yl]phenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164244354
• PubChem CID: 16397092

理论计算性质

• Acid pKa: 15.881202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0487038
• LogD (pH = 7.4): 2.8109484
• Log P: 3.499957
• 摩尔折射率: 131.0077 cm^3
• 极化性: 48.673798 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 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