2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 358380
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H20N6O3/c1-11-21-6-14(16(25)22-11)17(26)24-9-12-2-3-13(24)10-23(8-12)18(27)15-7-19-4-5-20-15/h4-7,12-13H,2-3,8-10H2,1H3,(H,21,22,25)/t12-,13+/m0/s1
• InChIKey: NVDASORJPVEEFE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.01073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8327715
• LogD (pH = 7.4): -1.8419539
• Log P: -1.8326514
• 摩尔折射率: 95.167 cm^3
• 极化性: 36.135616 Å^3
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.42
• LOG S: -1.13
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 2