5-methyl-1-{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: 851687
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H28N4O4/c1-13-8-22(19(26)20-18(13)25)12-17(24)23-10-14-2-3-16(23)11-21(9-14)15-4-6-27-7-5-15/h8,14-16H,2-7,9-12H2,1H3,(H,20,25,26)/t14-,16+/m0/s1
• InChIKey: BMIGEUNEZLCAGG-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.118261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.118735
• LogD (pH = 7.4): -2.817728
• Log P: -1.1512463
• 摩尔折射率: 99.2703 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: 1.76
• LOG S: -3.45
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 3