2-methoxyethyl N-{[(2S,4S)-4-fluoro-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 344645
• 分子式: C16H21FN2O6S
• 平均质量: 388.4111432
• 单一同位素质量: 388.11043562
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)OCCOC)c2c(cs1)OCCO2
• Canonical SMILES: COCCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1scc2c1OCCO2)F
• InChI: InChI=1S/C16H21FN2O6S/c1-22-2-3-25-16(21)18-7-11-6-10(17)8-19(11)15(20)14-13-12(9-26-14)23-4-5-24-13/h9-11H,2-8H2,1H3,(H,18,21)/t10-,11-/m0/s1
• InChIKey: UXKCSFFOCPKZTM-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl N-{[(2S,4S)-4-fluoro-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: 2-methoxyethyl N-{[(2S,4S)-4-fluoro-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-2-yl]methyl}carbamate
• 别名: 2-methoxyethyl {[(2S,4S)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate

理论计算性质

JChem

• Acid pKa: 13.792126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5003893
• LogD (pH = 7.4): 0.5003891
• Log P: 0.5003893
• 摩尔折射率: 89.6748 cm^3
• 极化性: 34.60993 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.12
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 7