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

• ChemBase编号: 331517
• 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(Cc1c(F)cccc1)CC2
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1F)C(=O)OC
• InChI: InChI=1S/C20H27FN2O4/c1-3-12-27-23-18(24)13-16(19(25)26-2)20(23)8-10-22(11-9-20)14-15-6-4-5-7-17(15)21/h4-7,16H,3,8-14H2,1-2H3
• InChIKey: KTERTILGSKGPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2-fluorophenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2-fluorophenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2-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): -0.13845931
• LogD (pH = 7.4): 1.5589143
• Log P: 2.0167959
• 摩尔折射率: 98.8021 cm^3
• 极化性: 38.5537 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