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

• ChemBase编号: 651908
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C20H26N6O/c1-24(11-16-4-2-7-21-10-16)15-19(27)26-13-17-5-6-18(26)14-25(12-17)20-22-8-3-9-23-20/h2-4,7-10,17-18H,5-6,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: BZSDLJZXGQAQLH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.38025296
• LogD (pH = 7.4): 0.7940148
• Log P: 0.8789646
• 摩尔折射率: 105.1243 cm^3
• 极化性: 39.907215 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.07
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5