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

• ChemBase编号: 647027
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H28N4O4/c24-17-3-7-21(19(26)20-17)8-4-18(25)23-12-14-1-2-16(23)13-22(11-14)15-5-9-27-10-6-15/h3,7,14-16H,1-2,4-6,8-13H2,(H,20,24,26)/t14-,16+/m0/s1
• InChIKey: AVNASVZGFNMXGZ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.960509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2852316
• LogD (pH = 7.4): -3.0089242
• Log P: -1.449751
• 摩尔折射率: 99.6126 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: 4
• 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: -2.94
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4