N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 387715
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(onc1C)CN1C[C@@H]([C@@H](NC(=O)COC)C1)C1CC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1onc(n1)C
• InChI: InChI=1S/C14H22N4O3/c1-9-15-14(21-17-9)7-18-5-11(10-3-4-10)12(6-18)16-13(19)8-20-2/h10-12H,3-8H2,1-2H3,(H,16,19)/t11-,12+/m1/s1
• InChIKey: PHBUGLVRLRRGTN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-pyrrolidinyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.584359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.319985
• LogD (pH = 7.4): -0.13548057
• Log P: -0.047710538
• 摩尔折射率: 77.3456 cm^3
• 极化性: 29.502043 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6