1-{4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 668101
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1([C@H]2CN(C3CCN(C(=O)C)CC3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-17(25)22-11-9-20(10-12-22)24-15-19-7-8-21(16-24)23(14-19)13-18-5-3-2-4-6-18/h2-6,19-21H,7-16H2,1H3/t19-,21-/m1/s1
• InChIKey: XKMDXTDMTZAOOL-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidin-1-yl}ethanone
• 别名: (1S*,5R*)-3-(1-acetyl-4-piperidinyl)-6-benzyl-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): -1.9057621
• LogD (pH = 7.4): -0.89539504
• Log P: 1.5855488
• 摩尔折射率: 102.1945 cm^3
• 极化性: 40.040024 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.48
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3