1-(4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 748484
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(CC(=O)N2CCN(C(=O)COC)CCC2)[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H27N3O3/c1-22-12-16(21)18-6-2-5-17(7-8-18)15(20)11-19-10-13-3-4-14(19)9-13/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: OQTFYLPLTYCGFH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: (1S*,4R*)-2-{2-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 19.824694
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5579014
• LogD (pH = 7.4): -1.7838013
• Log P: -0.93001246
• 摩尔折射率: 83.8806 cm^3
• 极化性: 32.6781 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.76
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4