2-acetyl-8-(5-fluoro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 588190
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1c(ccc(c1)F)C)CC2)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C19H23FN2O4/c1-12-3-4-14(20)9-15(12)17(24)21-7-5-19(6-8-21)10-16(18(25)26)22(11-19)13(2)23/h3-4,9,16H,5-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: XVPSPMRPCXMQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(5-fluoro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(5-fluoro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(5-fluoro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5459595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7113982
• LogD (pH = 7.4): -2.12508
• Log P: 1.2360704
• 摩尔折射率: 93.2241 cm^3
• 极化性: 35.224384 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2