4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-cyclooctyl-4-oxobutanamide

• ChemBase编号: 599563
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H30N2O2/c21-17(19-15-6-4-2-1-3-5-7-15)10-11-18(22)20-13-14-8-9-16(20)12-14/h14-16H,1-13H2,(H,19,21)/t14-,16-/m0/s1
• InChIKey: WKBKNLOSEBIWNM-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-cyclooctyl-4-oxobutanamide
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-cyclooctyl-4-oxobutanamide
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-cyclooctyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.956212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1486409
• LogD (pH = 7.4): 2.148641
• Log P: 2.148641
• 摩尔折射率: 86.6399 cm^3
• 极化性: 34.113663 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.79
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4