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

• ChemBase编号: 570302
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CN(Cc3cnccc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O2/c1-23(11-16-4-3-9-22-10-16)15-20(26)25-13-17-7-8-19(25)14-24(12-17)21(27)18-5-2-6-18/h3-4,9-10,17-19H,2,5-8,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: GZJVDNFFCAXOSJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5732367
• LogD (pH = 7.4): 0.5989053
• Log P: 0.68382794
• 摩尔折射率: 104.2869 cm^3
• 极化性: 40.650692 Å^3
• 极化表面积: 56.75 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: 1.34
• LOG S: -1.75
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5