2-acetyl-8-[4-(ethylcarbamoyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 719583
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1cc(C(=O)NCC)ccn1)CC2)C(=O)C
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H26N4O4/c1-3-20-17(25)14-4-7-21-16(10-14)22-8-5-19(6-9-22)11-15(18(26)27)23(12-19)13(2)24/h4,7,10,15H,3,5-6,8-9,11-12H2,1-2H3,(H,20,25)(H,26,27)
• InChIKey: YMFTXTITXJNFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[4-(ethylcarbamoyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[4-(ethylcarbamoyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-{4-[(ethylamino)carbonyl]-2-pyridinyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4917052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7297816
• LogD (pH = 7.4): -3.1354353
• Log P: -1.0235289
• 摩尔折射率: 100.4036 cm^3
• 极化性: 37.68709 Å^3
• 极化表面积: 102.84 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: 5
• 质子供体: 2
• Log P: -2.22
• LOG S: -1.34
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4