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

• ChemBase编号: 529379
• 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)N1[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H21N5O4/c24-15-7-20-18(27)23(15)11-16(25)22-9-12-3-4-14(22)10-21(8-12)17(26)13-2-1-5-19-6-13/h1-2,5-6,12,14H,3-4,7-11H2,(H,20,27)/t12-,14+/m0/s1
• InChIKey: QNTSXEWWWYAGRL-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.952199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8324881
• LogD (pH = 7.4): -1.8276241
• Log P: -1.8275495
• 摩尔折射率: 94.2993 cm^3
• 极化性: 35.93748 Å^3
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.52
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 3