8-(3-fluoro-2-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 421911
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C18H23FN2O4/c1-20-11-18(10-14(20)17(23)24)6-8-21(9-7-18)16(22)12-4-3-5-13(19)15(12)25-2/h3-5,14H,6-11H2,1-2H3,(H,23,24)
• InChIKey: KABSWSQVAJBTHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1270367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3926755
• LogD (pH = 7.4): -1.3935101
• Log P: -1.3926885
• 摩尔折射率: 90.3749 cm^3
• 极化性: 34.433254 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3