N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl}-2-methylpropanamide

• ChemBase编号: 222237
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: n12c(nc3c1ccc(NC(=O)C(C)C)c3)CN(C(=O)C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(C(C)C)Nc1ccc2c(c1)nc1n2CC(=O)N(C1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N5O2/c1-16(2)24(31)25-18-8-9-21-19(12-18)26-22-14-28(23(30)15-29(21)22)13-17-6-5-11-27-10-4-3-7-20(17)27/h8-9,12,16-17,20H,3-7,10-11,13-15H2,1-2H3,(H,25,31)/t17-,20+/m0/s1
• InChIKey: NIIOKZHEXBIWMP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}-2-methylpropanamide
• IUPAC传统名: N-{11-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-12-oxo-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}-2-methylpropanamide

登记号

• PubChem SID: 164278147
• PubChem CID: 39377834

理论计算性质

• Acid pKa: 13.532866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0439453
• LogD (pH = 7.4): 0.4161915
• Log P: 2.3462958
• 摩尔折射率: 121.4939 cm^3
• 极化性: 47.69254 Å^3
• 极化表面积: 70.47 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: Rare Derivatives of Natural Compounds