1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(dimethylamino)butan-1-one

• ChemBase编号: 865044
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C(=O)CCCN(C)C
• Canonical SMILES: CN(CCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H31N3O/c1-21(2)12-6-9-20(24)23-15-18-10-11-19(23)16-22(14-18)13-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: FAKPFZYAJVFOAP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(dimethylamino)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(dimethylamino)butan-1-one
• 别名: 4-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethyl-4-oxo-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.517915
• LogD (pH = 7.4): -1.6534015
• Log P: 1.9759151
• 摩尔折射率: 99.6268 cm^3
• 极化性: 38.93034 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6