1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methoxyhexan-1-one

• ChemBase编号: 374283
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCCCCOC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCCCCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-25-13-7-3-6-10-21(24)23-16-19-11-12-20(17-23)22(15-19)14-18-8-4-2-5-9-18/h2,4-5,8-9,19-20H,3,6-7,10-17H2,1H3/t19-,20-/m1/s1
• InChIKey: IYZFCBWEOATIBC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methoxyhexan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methoxyhexan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-(6-methoxyhexanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14470002
• LogD (pH = 7.4): 1.5894207
• Log P: 2.7994323
• 摩尔折射率: 101.8532 cm^3
• 极化性: 39.92498 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8