(1S,3R)-3-amino-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 782536
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(onc1CC(C)C)CN(C(=O)[C@@H]1C[C@H](N)CC1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)[C@H]1CC[C@H](C1)N)C)C
• InChI: InChI=1S/C14H24N4O2/c1-9(2)6-12-16-13(20-17-12)8-18(3)14(19)10-4-5-11(15)7-10/h9-11H,4-8,15H2,1-3H3/t10-,11+/m0/s1
• InChIKey: DPJCGGNNSRFQJU-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.000332
• LogD (pH = 7.4): -1.4815876
• Log P: 1.1994983
• 摩尔折射率: 77.1441 cm^3
• 极化性: 29.488396 Å^3
• 极化表面积: 85.25 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: 1
• Log P: 0.16
• LOG S: -2.69
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5