4,6-dimethyl-1-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 780756
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-14-9-15(2)23(20(26)21-14)13-19(25)24-11-16-3-4-18(24)12-22(10-16)17-5-7-27-8-6-17/h9,16-18H,3-8,10-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: LDBHZQRHKNIIKA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.178612
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8473876
• LogD (pH = 7.4): -2.5457556
• Log P: -0.4677979
• 摩尔折射率: 104.3183 cm^3
• 极化性: 39.794838 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3