3-{2-oxo-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 851838
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H21N5O4/c24-15-7-20-18(27)23(15)11-16(25)21-8-12-4-5-14(10-21)22(17(12)26)9-13-3-1-2-6-19-13/h1-3,6,12,14H,4-5,7-11H2,(H,20,27)/t12-,14+/m0/s1
• InChIKey: SGSGHGONCVOBII-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl}imidazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.965856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7798821
• LogD (pH = 7.4): -1.7624483
• Log P: -1.7622093
• 摩尔折射率: 93.1212 cm^3
• 极化性: 36.13912 Å^3
• 极化表面积: 102.92 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: -1.71
• LOG S: -0.46
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 4