(4S)-4-acetamido-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanamide

• ChemBase编号: 819249
• 分子式: C15H24N4O5
• 平均质量: 340.37486
• 单一同位素质量: 340.17466989
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](NC(=O)C)CCC(=O)N)CC2)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCC2(CC1)OC(=O)N(C2)C)CCC(=O)N
• InChI: InChI=1S/C15H24N4O5/c1-10(20)17-11(3-4-12(16)21)13(22)19-7-5-15(6-8-19)9-18(2)14(23)24-15/h11H,3-9H2,1-2H3,(H2,16,21)(H,17,20)/t11-/m0/s1
• InChIKey: HUSVQKTUOMXGNW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-acetamido-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanamide
• IUPAC传统名: (4S)-4-acetamido-5-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanamide
• 别名: (4S)-4-(acetylamino)-5-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.633686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6543133
• LogD (pH = 7.4): -2.6543155
• Log P: -2.654313
• 摩尔折射率: 83.4358 cm^3
• 极化性: 32.604004 Å^3
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.84
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 5