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

• ChemBase编号: 698498
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)5-8-22-11-15-3-4-16(22)13-23(12-15)18(25)7-10-21-9-6-17(24)20-19(21)26/h5-6,9,15-16H,3-4,7-8,10-13H2,1-2H3,(H,20,24,26)/t15-,16-/m1/s1
• InChIKey: QVDVKNWIFCOISP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.785677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3866205
• LogD (pH = 7.4): -0.6401103
• Log P: 0.3122391
• 摩尔折射率: 100.2553 cm^3
• 极化性: 38.2284 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.8
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5