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

• ChemBase编号: 640491
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(ccn1)NCC)CC2)C(=O)C
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H25N5O3/c1-3-18-14-4-7-19-16(20-14)21-8-5-17(6-9-21)10-13(15(24)25)22(11-17)12(2)23/h4,7,13H,3,5-6,8-11H2,1-2H3,(H,24,25)(H,18,19,20)
• InChIKey: XEZFOHPVTREWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[4-(ethylamino)-2-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3904784
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1383995
• LogD (pH = 7.4): -1.6283796
• Log P: -1.1254706
• 摩尔折射率: 95.3895 cm^3
• 极化性: 35.090538 Å^3
• 极化表面积: 98.66 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: 1.74
• LOG S: -3.22
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4