2-ethyl-5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 365294
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-4-15-18-11(2)14(17(23)19-15)7-16(22)21-9-12-5-6-13(21)10-20(8-12)26(3,24)25/h12-13H,4-10H2,1-3H3,(H,18,19,23)/t12-,13+/m0/s1
• InChIKey: OVFAGTQPWFTZLE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-methyl-5-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3071362
• LogD (pH = 7.4): -1.3132646
• Log P: -1.3070496
• 摩尔折射率: 97.7785 cm^3
• 极化性: 38.164665 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.53
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3