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

• ChemBase编号: 587970
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N5O3/c25-17-5-8-23(19(27)21-17)13-18(26)24-11-15-1-2-16(24)12-22(10-15)9-14-3-6-20-7-4-14/h3-8,15-16H,1-2,9-13H2,(H,21,25,27)/t15-,16+/m0/s1
• InChIKey: XWMRPTZUHWPANA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.758714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2194529
• LogD (pH = 7.4): -1.4455969
• Log P: -0.7223637
• 摩尔折射率: 98.8934 cm^3
• 极化性: 37.97289 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: -0.69
• LOG S: -1.31
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4