3-cyclopentyl-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 688681
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCC3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CCC1CCCC1
• InChI: InChI=1S/C21H29N3O2/c25-20(10-8-16-4-1-2-5-16)24-14-17-7-9-19(24)15-23(13-17)21(26)18-6-3-11-22-12-18/h3,6,11-12,16-17,19H,1-2,4-5,7-10,13-15H2/t17-,19+/m0/s1
• InChIKey: GQXHANOPMOTJML-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-cyclopentylpropanoyl)-3-(3-pyridinylcarbonyl)-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): 1.9948299
• LogD (pH = 7.4): 1.999707
• Log P: 1.9997696
• 摩尔折射率: 100.6929 cm^3
• 极化性: 38.911533 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4