(1R,9R)-11-({3-[4-(morpholin-4-yl)-4-oxobutyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 219417
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCCC(=O)N4CCOCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CCOCC1)CCCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H34N4O3/c33-27(30-11-13-35-14-12-30)9-3-5-22-19-31(26-7-2-1-6-24(22)26)20-29-16-21-15-23(18-29)25-8-4-10-28(34)32(25)17-21/h1-2,4,6-8,10,19,21,23H,3,5,9,11-18,20H2
• InChIKey: WEROGHWYOMMSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-({3-[4-(morpholin-4-yl)-4-oxobutyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-({3-[4-(morpholin-4-yl)-4-oxobutyl]indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164275327
• PubChem CID: 16409320

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.104976
• LogD (pH = 7.4): 0.16095176
• Log P: 2.286249
• 摩尔折射率: 138.3044 cm^3
• 极化性: 53.60081 Å^3
• 极化表面积: 58.02 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: Derivatives & analogs of Natural Compounds