8-[(2S)-2-amino-4-hydroxybutanoyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 556915
• 分子式: C17H31N3O4
• 平均质量: 341.44574
• 单一同位素质量: 341.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](N)CCO)CC2)CC(CC)CC
• Canonical SMILES: OCC[C@@H](C(=O)N1CCC2(CC1)OC(=O)N(C2)CC(CC)CC)N
• InChI: InChI=1S/C17H31N3O4/c1-3-13(4-2)11-20-12-17(24-16(20)23)6-8-19(9-7-17)15(22)14(18)5-10-21/h13-14,21H,3-12,18H2,1-2H3/t14-/m0/s1
• InChIKey: AZHKKVHRXNHRJC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-amino-4-hydroxybutanoyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-2-amino-4-hydroxybutanoyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-L-homoseryl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.904881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.605754
• LogD (pH = 7.4): -0.9149749
• Log P: -0.16657615
• 摩尔折射率: 90.7347 cm^3
• 极化性: 35.881233 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.05
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7