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

• ChemBase编号: 820077
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(F)ccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(c1)F)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H25FN2O3/c21-16-3-1-2-14(10-16)12-23-13-20(11-17(23)19(25)26)6-8-22(9-7-20)18(24)15-4-5-15/h1-3,10,15,17H,4-9,11-13H2,(H,25,26)
• InChIKey: RCYRWBDRBPSBKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4620353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5837426
• LogD (pH = 7.4): -0.5881974
• Log P: -0.5837748
• 摩尔折射率: 95.253 cm^3
• 极化性: 36.8664 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: 1.53
• LOG S: -5.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4