ethyl N-[11-(octahydro-1H-quinolizin-1-ylmethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl]carbamate

• ChemBase编号: 221775
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c12n(c3c(n1)cc(NC(=O)OCC)cc3)CCN(C2)CC1C2N(CCC1)CCCC2
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)nc1n2CCN(C1)CC1CCCN2C1CCCC2
• InChI: InChI=1S/C23H33N5O2/c1-2-30-23(29)24-18-8-9-21-19(14-18)25-22-16-26(12-13-28(21)22)15-17-6-5-11-27-10-4-3-7-20(17)27/h8-9,14,17,20H,2-7,10-13,15-16H2,1H3,(H,24,29)
• InChIKey: AHIUEMBECMBWDH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277685
• PubChem CID: 42648897

理论计算性质

• Acid pKa: 12.806998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51565367
• LogD (pH = 7.4): 1.1161433
• Log P: 2.9791245
• 摩尔折射率: 118.9836 cm^3
• 极化性: 46.783184 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 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