3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[2-(2-ethoxyethoxy)phenyl]urea

• ChemBase编号: 342078
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(Nc1c(OCCOCC)cccc1)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H33N3O3/c1-2-26-14-15-27-20-11-4-3-9-18(20)23-21(25)22-16-17-8-7-13-24-12-6-5-10-19(17)24/h3-4,9,11,17,19H,2,5-8,10,12-16H2,1H3,(H2,22,23,25)/t17-,19+/m0/s1
• InChIKey: PNJUVGBQVQLUOL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[2-(2-ethoxyethoxy)phenyl]urea
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-[2-(2-ethoxyethoxy)phenyl]urea
• 别名: N-[2-(2-ethoxyethoxy)phenyl]-N'-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]urea

理论计算性质

JChem

• Acid pKa: 11.990992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6704522
• LogD (pH = 7.4): 0.6764662
• Log P: 2.6923447
• 摩尔折射率: 108.7322 cm^3
• 极化性: 41.72221 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.69
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8