(1S,3R)-N-(3-fluorophenyl)-3-[2-(3-methoxyphenoxy)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 721456
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: C(=O)(Nc1cc(F)ccc1)[C@@H]1C[C@H](NC(=O)COc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O4/c1-27-18-6-3-7-19(12-18)28-13-20(25)23-17-9-8-14(10-17)21(26)24-16-5-2-4-15(22)11-16/h2-7,11-12,14,17H,8-10,13H2,1H3,(H,23,25)(H,24,26)/t14-,17+/m0/s1
• InChIKey: STUPDBKLUORCIJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(3-fluorophenyl)-3-[2-(3-methoxyphenoxy)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(3-fluorophenyl)-3-[2-(3-methoxyphenoxy)acetamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(3-fluorophenyl)-3-{[(3-methoxyphenoxy)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.417071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7070704
• LogD (pH = 7.4): 2.7070699
• Log P: 2.7070704
• 摩尔折射率: 102.9347 cm^3
• 极化性: 39.2272 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.49
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7