1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 616116
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)CCc2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C22H27N3O/c26-22(12-10-20-8-4-5-13-23-20)25-16-19-9-11-21(17-25)24(15-19)14-18-6-2-1-3-7-18/h1-8,13,19,21H,9-12,14-17H2/t19-,21-/m1/s1
• InChIKey: RDXYEEOTZVZZQM-TZIWHRDSSA-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]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-(3-pyridin-2-ylpropanoyl)-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): -0.49639693
• LogD (pH = 7.4): 1.2832679
• Log P: 2.4938946
• 摩尔折射率: 103.4856 cm^3
• 极化性: 40.572735 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5