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

• ChemBase编号: 786850
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)[C@H]([C@H](O)C)N)CC3)c(onc1C)C
• Canonical SMILES: N[C@H](C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)[C@H](O)C
• InChI: InChI=1S/C18H28N4O4/c1-11-14(13(3)26-20-11)9-22-10-18(8-15(22)24)4-6-21(7-5-18)17(25)16(19)12(2)23/h12,16,23H,4-10,19H2,1-3H3/t12-,16+/m1/s1
• InChIKey: WKBSOMWSGIDMPF-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0315156
• LogD (pH = 7.4): -2.3380194
• Log P: -1.7087121
• 摩尔折射率: 96.4323 cm^3
• 极化性: 36.958748 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.96
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4