8-[(2S)-2-hydroxypropanoyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 633235
• 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](O)C)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H](O)C)C)C
• InChI: InChI=1S/C17H31N3O4/c1-13(2)11-18(4)9-10-20-12-17(24-16(20)23)5-7-19(8-6-17)15(22)14(3)21/h13-14,21H,5-12H2,1-4H3/t14-/m0/s1
• InChIKey: UXOLSFPZPTTYSL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-hydroxypropanoyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-2-hydroxypropanoyl]-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2S)-2-hydroxypropanoyl]-3-{2-[isobutyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.475137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2479496
• LogD (pH = 7.4): -1.7831435
• Log P: 0.056763068
• 摩尔折射率: 91.4852 cm^3
• 极化性: 35.881233 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.62
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6