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

• ChemBase编号: 634613
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-21-18(25)14(9-20-19(21)26)8-17(24)23-11-13-2-3-16(23)12-22(10-13)15-4-6-27-7-5-15/h9,13,15-16H,2-8,10-12H2,1H3,(H,20,26)/t13-,16+/m0/s1
• InChIKey: BPYYYHVMPJIOOM-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.599333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.487857
• LogD (pH = 7.4): -3.2344308
• Log P: -1.3313055
• 摩尔折射率: 99.4521 cm^3
• 极化性: 38.477913 Å^3
• 极化表面积: 82.19 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: 2.37
• LOG S: -3.97
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 3