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

• ChemBase编号: 379085
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CC(=O)N1CCOCC1)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H27N3O5/c1-13(21)20-12-17(10-14(20)16(23)24)2-4-18(5-3-17)11-15(22)19-6-8-25-9-7-19/h14H,2-12H2,1H3,(H,23,24)
• InChIKey: XKBABHAOVDUYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5301154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.325644
• LogD (pH = 7.4): -4.4374175
• Log P: -4.3268523
• 摩尔折射率: 89.7995 cm^3
• 极化性: 35.11552 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.4
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 3