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

• ChemBase编号: 358102
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-19-8-10-23(21(28)22-19)11-9-20(27)25-14-17-6-7-18(15-25)24(13-17)12-16-4-2-1-3-5-16/h1-5,8,10,17-18H,6-7,9,11-15H2,(H,22,26,28)/t17-,18-/m1/s1
• InChIKey: QRVVICDNVTZBHJ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0785918
• LogD (pH = 7.4): -0.34627345
• Log P: 0.65601116
• 摩尔折射率: 105.7497 cm^3
• 极化性: 40.68649 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: 0.8
• LOG S: -2.67
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5