2-cyclopropanecarbonyl-8-[(3-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 351464
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(c(c1)F)C)C1CC1
• InChI: InChI=1S/C21H27FN2O3/c1-14-2-3-15(10-17(14)22)12-23-8-6-21(7-9-23)11-18(20(26)27)24(13-21)19(25)16-4-5-16/h2-3,10,16,18H,4-9,11-13H2,1H3,(H,26,27)
• InChIKey: UFHTWRRHBPWGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(3-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(3-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(3-fluoro-4-methylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5889802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07320001
• LogD (pH = 7.4): -0.099407025
• Log P: -0.07108062
• 摩尔折射率: 100.2942 cm^3
• 极化性: 38.62648 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4