(1S,3R)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 682104
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(noc1CCNC(=O)[C@@H]1C[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c17-13-7-6-12(10-13)16(21)18-9-8-14-19-15(20-22-14)11-4-2-1-3-5-11/h1-5,12-13H,6-10,17H2,(H,18,21)/t12-,13+/m0/s1
• InChIKey: OXTOQFBGXBBQTM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.578939
• LogD (pH = 7.4): -1.0601971
• Log P: 1.6208915
• 摩尔折射率: 93.957 cm^3
• 极化性: 32.453644 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.35
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5