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

• ChemBase编号: 606643
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H23N5O3/c24-16-7-20-18(26)23(16)12-17(25)22-10-14-1-2-15(22)11-21(9-14)8-13-3-5-19-6-4-13/h3-6,14-15H,1-2,7-12H2,(H,20,26)/t14-,15+/m0/s1
• InChIKey: XEUGNEAJXMQHTD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8144047
• LogD (pH = 7.4): -2.0386655
• Log P: -1.1841452
• 摩尔折射率: 93.9702 cm^3
• 极化性: 36.386444 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: -0.95
• LOG S: -1.0
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4