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

• ChemBase编号: 754740
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H21N5O3S/c22-14-3-17-16(24)21(14)8-15(23)20-5-11-1-2-13(20)7-19(4-11)6-12-9-25-10-18-12/h9-11,13H,1-8H2,(H,17,24)/t11-,13+/m0/s1
• InChIKey: VVZPPGUOAUSBGG-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.11334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5831623
• LogD (pH = 7.4): -1.3319672
• Log P: -1.2262081
• 摩尔折射率: 90.8133 cm^3
• 极化性: 35.142345 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: -1.23
• LOG S: -2.11
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4