1-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 455919
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)Cn2c(=O)nccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C20H24N4O2/c25-19(15-23-10-4-9-21-20(23)26)24-13-17-7-8-18(24)14-22(12-17)11-16-5-2-1-3-6-16/h1-6,9-10,17-18H,7-8,11-15H2/t17-,18+/m0/s1
• InChIKey: VCSUXHFYILLOHG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.188248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2233934
• LogD (pH = 7.4): -0.5341864
• Log P: 0.8373413
• 摩尔折射率: 100.1598 cm^3
• 极化性: 38.35184 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4