2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 719712
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)[C@@H](O)C)CC3)c(onc1C)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)O
• InChI: InChI=1S/C17H25N3O4/c1-11-14(13(3)24-18-11)9-20-10-17(8-15(20)22)4-6-19(7-5-17)16(23)12(2)21/h12,21H,4-10H2,1-3H3/t12-/m0/s1
• InChIKey: WPCZMBPRTDWRRY-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(2S)-2-hydroxypropanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.475159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.971538
• LogD (pH = 7.4): -0.9714962
• Log P: -0.97149533
• 摩尔折射率: 88.8123 cm^3
• 极化性: 33.60026 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.68
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3