N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 504884
• 分子式: C17H21FN2O5
• 平均质量: 352.3574432
• 单一同位素质量: 352.14345
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)[C@@H](C[C@@H](C1)F)CNC(=O)COC
• Canonical SMILES: COCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)OCCO2)F
• InChI: InChI=1S/C17H21FN2O5/c1-23-10-16(21)19-8-13-7-12(18)9-20(13)17(22)11-2-3-14-15(6-11)25-5-4-24-14/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,19,21)/t12-,13-/m0/s1
• InChIKey: SXGKEASRHZFCAC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-fluoropyrrolidin-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.113783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15892938
• LogD (pH = 7.4): -0.15892936
• Log P: -0.15892929
• 摩尔折射率: 86.5712 cm^3
• 极化性: 33.237217 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.17
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5