methyl 8-[(4-fluorophenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 359366
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(CC2)Cc1ccc(F)cc1
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)F)C(=O)OC
• InChI: InChI=1S/C20H27FN2O4/c1-3-12-27-23-18(24)13-17(19(25)26-2)20(23)8-10-22(11-9-20)14-15-4-6-16(21)7-5-15/h4-7,17H,3,8-14H2,1-2H3
• InChIKey: RNTBVPBFEZSFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(4-fluorophenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(4-fluorophenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(4-fluorobenzyl)-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30108124
• LogD (pH = 7.4): 1.4388202
• Log P: 2.0167959
• 摩尔折射率: 98.8021 cm^3
• 极化性: 38.553844 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7