N-{[(2S,4S)-4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 615220
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)Cc2c(C)cccc2)[C@@H](C[C@@H](C1)F)CNC(=O)N1CCOCC1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1ccccc1C)CNC(=O)N1CCOCC1
• InChI: InChI=1S/C19H26FN3O3/c1-14-4-2-3-5-15(14)10-18(24)23-13-16(20)11-17(23)12-21-19(25)22-6-8-26-9-7-22/h2-5,16-17H,6-13H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: ZPGSTUXBVBSBFA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl}morpholine-4-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(2-methylphenyl)acetyl]pyrrolidin-2-yl}methyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.864318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8909525
• LogD (pH = 7.4): 0.89095265
• Log P: 0.89095265
• 摩尔折射率: 95.7976 cm^3
• 极化性: 36.7284 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4