(1R,9S)-11-({3-[4-(4-methylpiperazin-1-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: 219343
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCCC(=O)N4CCN(CC4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CN1CCN(CC1)C(=O)CCCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H37N5O2/c1-30-12-14-32(15-13-30)28(35)10-4-6-23-20-33(27-8-3-2-7-25(23)27)21-31-17-22-16-24(19-31)26-9-5-11-29(36)34(26)18-22/h2-3,5,7-9,11,20,22,24H,4,6,10,12-19,21H2,1H3
• InChIKey: MRTBIIFCQDOGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-({3-[4-(4-methylpiperazin-1-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,9S)-11-({3-[4-(4-methylpiperazin-1-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: 164275253
• PubChem CID: 16409250

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.604361
• LogD (pH = 7.4): 0.06375138
• Log P: 2.3518689
• 摩尔折射率: 145.28 cm^3
• 极化性: 56.29221 Å^3
• 极化表面积: 52.03 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