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

• ChemBase编号: 372493
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H25N5O3/c1-23-19(27)15(9-22-20(23)28)8-18(26)25-11-14-5-6-17(25)13-24(10-14)12-16-4-2-3-7-21-16/h2-4,7,9,14,17H,5-6,8,10-13H2,1H3,(H,22,28)/t14-,17+/m0/s1
• InChIKey: LTYFKBUWBRPRAZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-oxo-2-[(1S*,5R*)-3-(pyridin-2-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: 10.558264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3494177
• LogD (pH = 7.4): -0.7615822
• Log P: -0.46584973
• 摩尔折射率: 102.9101 cm^3
• 极化性: 39.808483 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: 0.51
• LOG S: -1.13
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4