(1S,3R)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 753202
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(occ1CNC(=O)[C@@H]1C[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2/c17-13-7-6-12(8-13)15(20)18-9-14-10-21-16(19-14)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,17H2,(H,18,20)/t12-,13+/m0/s1
• InChIKey: DJCSCQZVKVFNET-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.041671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8831838
• LogD (pH = 7.4): -1.4788982
• Log P: 1.1413276
• 摩尔折射率: 89.1922 cm^3
• 极化性: 31.476597 Å^3
• 极化表面积: 81.15 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: 2
• Log P: 0.69
• LOG S: -1.87
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 4