5-methyl-1-{2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 622204
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H25N5O3/c1-14-8-24(20(28)22-19(14)27)13-18(26)25-11-16-4-5-17(25)12-23(10-16)9-15-3-2-6-21-7-15/h2-3,6-8,16-17H,4-5,9-13H2,1H3,(H,22,27,28)/t16-,17+/m0/s1
• InChIKey: KJCIDXAYPGZPBD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.006746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7382114
• LogD (pH = 7.4): -0.96799684
• Log P: -0.28521842
• 摩尔折射率: 103.2505 cm^3
• 极化性: 39.807667 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.92
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4