4-[(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 856238
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C19H23FN2O3/c20-15-5-3-14(4-6-15)19(7-8-19)18(24)22-9-1-2-16(22)17(23)21-10-12-25-13-11-21/h3-6,16H,1-2,7-13H2/t16-/m0/s1
• InChIKey: KTVWKIFNVZFIKS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-(1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-L-prolyl)morpholine

理论计算性质

JChem

• Acid pKa: 19.985878
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5470264
• LogD (pH = 7.4): 1.5470264
• Log P: 1.5470264
• 摩尔折射率: 90.5319 cm^3
• 极化性: 34.903484 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3