2-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid

• ChemBase编号: 587248
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H24N2O2/c1-18-9-6-17(7-10-18)8-11-19(13-17)12-14-4-2-3-5-15(14)16(20)21/h2-5H,6-13H2,1H3,(H,20,21)
• InChIKey: SDEAQCIGBUSWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid
• IUPAC传统名: 2-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)benzoic acid
• 别名: 2-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1934261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.155471
• LogD (pH = 7.4): -2.8748095
• Log P: -0.99703777
• 摩尔折射率: 84.7925 cm^3
• 极化性: 32.658634 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.13
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3