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

• ChemBase编号: 552376
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCn3c(=O)[nH]c(=O)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O5S/c1-25(23,24)18-8-11-2-3-12(10-18)19(9-11)14(21)5-7-17-6-4-13(20)16-15(17)22/h4,6,11-12H,2-3,5,7-10H2,1H3,(H,16,20,22)/t11-,12+/m0/s1
• InChIKey: YJVNINHKFVGAOV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1370943
• LogD (pH = 7.4): -2.1389318
• Log P: -2.1370704
• 摩尔折射率: 89.0093 cm^3
• 极化性: 35.059933 Å^3
• 极化表面积: 107.1 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: -1.18
• LOG S: -2.2
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 3