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

• ChemBase编号: 539673
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cc(n(c1C)c1ccccc1)C)F
• InChI: InChI=1S/C20H24FN3O3/c1-13-9-18(14(2)24(13)16-7-5-4-6-8-16)19(25)23-12-15(21)10-17(23)11-22-20(26)27-3/h4-9,15,17H,10-12H2,1-3H3,(H,22,26)/t15-,17-/m0/s1
• InChIKey: PDTZSJGYCHGWPT-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate
• 别名: methyl ({(2S,4S)-1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-4-fluoropyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.490021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.481992
• LogD (pH = 7.4): 2.481992
• Log P: 2.4819922
• 摩尔折射率: 110.8358 cm^3
• 极化性: 38.449085 Å^3
• 极化表面积: 63.57 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.68
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5