3-phenoxy-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 631759
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCOc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCOc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(10-12-27-21-6-2-1-3-7-21)25-16-19-8-9-20(25)17-24(15-19)14-18-5-4-11-23-13-18/h1-7,11,13,19-20H,8-10,12,14-17H2/t19-,20+/m0/s1
• InChIKey: KVKAWGCCUZVGMM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-phenoxy-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-phenoxypropanoyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2943719
• LogD (pH = 7.4): 1.4590312
• Log P: 2.0949864
• 摩尔折射率: 105.248 cm^3
• 极化性: 41.235046 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6