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

• ChemBase编号: 758219
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CCc2ncccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O/c26-21(10-8-18-5-1-3-11-22-18)25-14-17-7-9-20(25)16-24(13-17)15-19-6-2-4-12-23-19/h1-6,11-12,17,20H,7-10,13-16H2/t17-,20+/m0/s1
• InChIKey: FGELKXQPRPQQCF-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-2-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-2-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-(2-pyridinylmethyl)-6-[3-(2-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): -0.34964454
• LogD (pH = 7.4): 1.1603103
• Log P: 1.3576941
• 摩尔折射率: 100.8065 cm^3
• 极化性: 39.659626 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