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

• ChemBase编号: 659904
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N6O3/c1-13-16(21-12-20-13)11-23-8-14-2-3-15(10-23)25(9-14)18(27)5-7-24-6-4-17(26)22-19(24)28/h4,6,12,14-15H,2-3,5,7-11H2,1H3,(H,20,21)(H,22,26,28)/t14-,15+/m0/s1
• InChIKey: VKOXEUAMSIGRCF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-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-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-(3-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-3-oxopropyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.767839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6392894
• LogD (pH = 7.4): -1.8170395
• Log P: -1.3025969
• 摩尔折射率: 103.1735 cm^3
• 极化性: 39.318222 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.37
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 5