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: 701701
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O4/c23-16-3-6-20(18(25)19-16)12-17(24)22-10-13-1-2-15(22)11-21(9-13)14-4-7-26-8-5-14/h3,6,13-15H,1-2,4-5,7-12H2,(H,19,23,25)/t13-,15+/m0/s1
• InChIKey: NAJBKNKRHGQIAJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 1-{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: 9.938518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.514178
• LogD (pH = 7.4): -3.2136679
• Log P: -1.6879377
• 摩尔折射率: 94.9132 cm^3
• 极化性: 36.647038 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: 1.17
• LOG S: -2.84
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 3