(1S,3R)-3-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-N-(4-fluorophenyl)cyclopentane-1-carboxamide

• ChemBase编号: 547918
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)N[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O4/c21-13-2-5-14(6-3-13)22-19(25)12-1-4-15(9-12)23-20(26)24-16-7-8-17-18(10-16)28-11-27-17/h2-3,5-8,10,12,15H,1,4,9,11H2,(H,22,25)(H2,23,24,26)/t12-,15+/m0/s1
• InChIKey: ZEMHQBQKSALMOT-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-N-(4-fluorophenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-N-(4-fluorophenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[(1,3-benzodioxol-5-ylamino)carbonyl]amino}-N-(4-fluorophenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.541024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8787704
• LogD (pH = 7.4): 2.87877
• Log P: 2.8787704
• 摩尔折射率: 101.4081 cm^3
• 极化性: 37.821075 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.79
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4