2-acetyl-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 579787
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c3c(ncc1)cccc3)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-15(25)24-14-21(12-19(24)20(26)27)7-10-23(11-8-21)13-16-6-9-22-18-5-3-2-4-17(16)18/h2-6,9,19H,7-8,10-14H2,1H3,(H,26,27)
• InChIKey: SUEXNLIJIZXPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(quinolin-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(4-quinolinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7765274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.356315
• LogD (pH = 7.4): -1.3535166
• Log P: -1.3511847
• 摩尔折射率: 101.5587 cm^3
• 极化性: 40.82343 Å^3
• 极化表面积: 73.74 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: 0.88
• LOG S: -2.63
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3