8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 752369
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(N(C)C)ccc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H27N3O3/c1-20(2)15-6-4-5-14(11-15)17(23)22-9-7-19(8-10-22)12-16(18(24)25)21(3)13-19/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: IKCHTHIUWAIVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1968327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.280221
• LogD (pH = 7.4): -1.2705387
• Log P: -1.2702264
• 摩尔折射率: 98.1239 cm^3
• 极化性: 36.99008 Å^3
• 极化表面积: 64.09 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: 0.5
• LOG S: -4.22
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3