N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 490342
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C18H25N3O2/c1-20(10-9-14-5-3-2-4-6-14)18(23)13-21-12-16-8-7-15(19-16)11-17(21)22/h2-6,15-16,19H,7-13H2,1H3/t15-,16+/m1/s1
• InChIKey: QZAMUJCDKGVGBH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.507395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.561773
• LogD (pH = 7.4): -1.7411405
• Log P: 0.6478609
• 摩尔折射率: 89.0732 cm^3
• 极化性: 34.911606 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.51
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5