2-methoxyethyl N-{[(2S,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 369902
• 分子式: C15H22FN3O4S
• 平均质量: 359.4162832
• 单一同位素质量: 359.13150542
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)OCCOC)c(nc(s1)C)C
• Canonical SMILES: COCCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1sc(nc1C)C)F
• InChI: InChI=1S/C15H22FN3O4S/c1-9-13(24-10(2)18-9)14(20)19-8-11(16)6-12(19)7-17-15(21)23-5-4-22-3/h11-12H,4-8H2,1-3H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: KHCGCJXUQORTPP-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl N-{[(2S,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: 2-methoxyethyl N-{[(2S,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate
• 别名: 2-methoxyethyl ({(2S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.936721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11995414
• LogD (pH = 7.4): 0.12004124
• Log P: 0.12004246
• 摩尔折射率: 85.8522 cm^3
• 极化性: 32.869694 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7