methyl 1-(benzyloxy)-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 334902
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc2c1cccn2)OCc1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-33-26(32)23-17-25(31)30(34-19-20-7-3-2-4-8-20)27(23)12-15-29(16-13-27)18-21-9-5-11-24-22(21)10-6-14-28-24/h2-11,14,23H,12-13,15-19H2,1H3
• InChIKey: XLJJXKHXTOYLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-2-oxo-8-(quinolin-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-2-oxo-8-(5-quinolinylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20610102
• LogD (pH = 7.4): 1.4731421
• Log P: 2.8768914
• 摩尔折射率: 127.847 cm^3
• 极化性: 51.36467 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.95
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7