(1S,3R)-3-amino-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)cyclopentane-1-carboxamide

• ChemBase编号: 399413
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: C1(=O)c2c(CO1)ccc(NC(=O)[C@@H]1C[C@H](N)CC1)c2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C14H16N2O3/c15-10-3-1-8(5-10)13(17)16-11-4-2-9-7-19-14(18)12(9)6-11/h2,4,6,8,10H,1,3,5,7,15H2,(H,16,17)/t8-,10+/m0/s1
• InChIKey: VFHAGCJITLESHV-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(3-oxo-1H-2-benzofuran-5-yl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.58628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0835168
• LogD (pH = 7.4): -1.679232
• Log P: 0.94099367
• 摩尔折射率: 71.4291 cm^3
• 极化性: 27.072338 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.46
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 2