N-[(1R,3S)-3-{[(4-fluorophenyl)methyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide

• ChemBase编号: 737458
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@@H](C(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)N1CCOCC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c19-15-4-1-13(2-5-15)12-20-17(23)14-3-6-16(11-14)21-18(24)22-7-9-25-10-8-22/h1-2,4-5,14,16H,3,6-12H2,(H,20,23)(H,21,24)/t14-,16+/m0/s1
• InChIKey: ZFHYOWRJJGKVKV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[(4-fluorophenyl)methyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[(4-fluorophenyl)methyl]carbamoyl}cyclopentyl]morpholine-4-carboxamide
• 别名: N-((1R*,3S*)-3-{[(4-fluorobenzyl)amino]carbonyl}cyclopentyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.585753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95004845
• LogD (pH = 7.4): 0.95004874
• Log P: 0.95004874
• 摩尔折射率: 91.1082 cm^3
• 极化性: 34.943058 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.51
• LOG S: -2.18
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4