methyl N-{[(2S,4S)-4-fluoro-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 389175
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: N1(C(=O)Cc2c3c(oc2)c(c(cc3C)C)C)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cc1coc2c1c(C)cc(c2C)C)F
• InChI: InChI=1S/C20H25FN2O4/c1-11-5-12(2)18-14(10-27-19(18)13(11)3)6-17(24)23-9-15(21)7-16(23)8-22-20(25)26-4/h5,10,15-16H,6-9H2,1-4H3,(H,22,25)/t15-,16-/m0/s1
• InChIKey: OTRARFBFDGOIFG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl ({(2S,4S)-4-fluoro-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.210909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8009038
• LogD (pH = 7.4): 2.8009038
• Log P: 2.8009038
• 摩尔折射率: 98.8001 cm^3
• 极化性: 38.66745 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.6
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5