1-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 746951
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C14H20N4O3/c19-12-4-7-17(14(21)16-12)8-5-13(20)18-10-1-2-11(18)9-15-6-3-10/h4,7,10-11,15H,1-3,5-6,8-9H2,(H,16,19,21)/t10-,11+/m1/s1
• InChIKey: HUMWFJFWWJNMRO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.79932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.154037
• LogD (pH = 7.4): -2.5584462
• Log P: -1.476195
• 摩尔折射率: 75.7678 cm^3
• 极化性: 29.308935 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.63
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 3