5-{[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 382036
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-11(2)5-6-19-8-12-3-4-13(19)10-20(9-12)25(23,24)14-7-17-16(22)18-15(14)21/h5,7,12-13H,3-4,6,8-10H2,1-2H3,(H2,17,18,21,22)/t12-,13-/m1/s1
• InChIKey: SGJCLAHFHQZMSK-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.271598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2369335
• LogD (pH = 7.4): -0.5136026
• Log P: -0.18145582
• 摩尔折射率: 94.8968 cm^3
• 极化性: 36.86745 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.69
• LOG S: -3.53
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3