6-methyl-1-{3-oxo-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 844653
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H25N5O2/c1-15-4-2-5-18(26)24(15)11-8-19(27)25-13-16-6-7-17(25)14-23(12-16)20-21-9-3-10-22-20/h2-5,9-10,16-17H,6-8,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: MAELMOWTZRWTJF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85946333
• LogD (pH = 7.4): 0.8615906
• Log P: 0.86161786
• 摩尔折射率: 106.141 cm^3
• 极化性: 38.907066 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4