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

• ChemBase编号: 705840
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CCc2cnccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCc1cccnc1
• InChI: InChI=1S/C21H26N4O/c26-21(8-6-17-3-1-9-22-11-17)25-15-19-5-7-20(25)16-24(14-19)13-18-4-2-10-23-12-18/h1-4,9-12,19-20H,5-8,13-16H2/t19-,20+/m0/s1
• InChIKey: ALLBCEJFTQDGMJ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-3-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-(3-pyridinylmethyl)-6-[3-(3-pyridinyl)propanoyl]-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): -1.0789642
• LogD (pH = 7.4): 0.7650284
• Log P: 1.4023063
• 摩尔折射率: 101.7525 cm^3
• 极化性: 39.658287 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5