2-[(1r,5r)-7-(carbamoylmethyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

• ChemBase编号: 220919
• 分子式: C13H24N4O2
• 平均质量: 268.35526
• 单一同位素质量: 268.18992603
• SMILES: [C@@]12(C[C@@](CN(C2)CC(=O)N)(CN(C1)CC(=O)N)C)C
• Canonical SMILES: NC(=O)CN1C[C@]2(C)CN(C[C@](C1)(C2)C)CC(=O)N
• InChI: InChI=1S/C13H24N4O2/c1-12-5-13(2,8-16(6-12)3-10(14)18)9-17(7-12)4-11(15)19/h3-9H2,1-2H3,(H2,14,18)(H2,15,19)/t12-,13+
• InChIKey: MOLJIIHZJFHEJF-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1r,5r)-7-(carbamoylmethyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
• IUPAC传统名: 2-[(1r,5r)-7-(carbamoylmethyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

登记号

• PubChem SID: 164276829
• PubChem CID: 42507014

理论计算性质

• Acid pKa: 15.872279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.493011
• LogD (pH = 7.4): -2.3326275
• Log P: -1.4656544
• 摩尔折射率: 72.698 cm^3
• 极化性: 28.703766 Å^3
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds