N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetamide

• ChemBase编号: 227475
• 分子式: C21H27N7O2
• 平均质量: 409.48478
• 单一同位素质量: 409.22262314
• SMILES: n12c(nc(n2)C)ncc2c1ccn(c2=O)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1ccc2c(c1=O)cnc1n2nc(n1)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N7O2/c1-14-24-21-23-12-16-18(28(21)25-14)7-10-27(20(16)30)13-19(29)22-11-15-5-4-9-26-8-3-2-6-17(15)26/h7,10,12,15,17H,2-6,8-9,11,13H2,1H3,(H,22,29)/t15-,17+/m0/s1
• InChIKey: VXGXENJFBDPUSY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetamide

登记号

• PubChem SID: 164283385
• PubChem CID: 71754606

理论计算性质

• Acid pKa: 14.9021015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.599809
• LogD (pH = 7.4): -1.1847299
• Log P: 0.87316704
• 摩尔折射率: 125.1673 cm^3
• 极化性: 42.32212 Å^3
• 极化表面积: 95.73 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