1-amino-N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase编号: 528457
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(onc1C)C)CN1CC(CNC(=O)C2(N)CCC2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(C1)CNC(=O)C1(N)CCC1)C
• InChI: InChI=1S/C16H26N4O2/c1-11-14(12(2)22-19-11)10-20-7-4-13(9-20)8-18-15(21)16(17)5-3-6-16/h13H,3-10,17H2,1-2H3,(H,18,21)
• InChIKey: XBRUDCOAMLLIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-amino-N-({1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.072394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.6123886
• LogD (pH = 7.4): -2.266596
• Log P: -0.08811681
• 摩尔折射率: 85.9394 cm^3
• 极化性: 32.907093 Å^3
• 极化表面积: 84.39 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: -0.74
• LOG S: -2.11
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5