4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-propyl-1,2-oxazole

• ChemBase编号: 667110
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)c2c(onc2)CCC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCCc1oncc1C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C14H21N3O2/c1-3-4-13-11(7-15-19-13)14(18)17-8-10-5-6-16(2)12(10)9-17/h7,10,12H,3-6,8-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: YFWKROCJGCTFCM-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-propyl-1,2-oxazole
• IUPAC传统名: 4-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-propyl-1,2-oxazole
• 别名: (3aS,6aS)-1-methyl-5-[(5-propylisoxazol-4-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7409384
• LogD (pH = 7.4): 0.028055193
• Log P: 0.7750731
• 摩尔折射率: 73.917 cm^3
• 极化性: 27.581306 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.29
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3