1-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl]-3-(propan-2-yl)urea

• ChemBase编号: 221626
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: c12n(c3c(n1)cc(NC(=O)NC(C)C)cc3)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: CC(NC(=O)Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2)C
• InChI: InChI=1S/C24H36N6O/c1-17(2)25-24(31)26-19-8-9-22-20(14-19)27-23-16-28(12-13-30(22)23)15-18-6-5-11-29-10-4-3-7-21(18)29/h8-9,14,17-18,21H,3-7,10-13,15-16H2,1-2H3,(H2,25,26,31)
• InChIKey: MWHAEIYCMQZNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl]urea

登记号

• PubChem SID: 164277536
• PubChem CID: 42648855

理论计算性质

• Acid pKa: 13.013571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83911943
• LogD (pH = 7.4): 0.80330616
• Log P: 2.666539
• 摩尔折射率: 125.3522 cm^3
• 极化性: 49.077175 Å^3
• 极化表面积: 65.43 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