8-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 485362
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(c1ccc(cc1)F)O)CC2)CCC(C)C
• Canonical SMILES: OC(C(=O)N1CCC2(CC1)CN(C(=O)O2)CCC(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O4/c1-14(2)7-10-23-13-20(27-19(23)26)8-11-22(12-9-20)18(25)17(24)15-3-5-16(21)6-4-15/h3-6,14,17,24H,7-13H2,1-2H3
• InChIKey: AIUWEVGQPSLKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-fluorophenyl)-2-hydroxyacetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-fluorophenyl)(hydroxy)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.414504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9151006
• LogD (pH = 7.4): 1.9150964
• Log P: 1.9151006
• 摩尔折射率: 98.2245 cm^3
• 极化性: 38.10618 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5