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

• ChemBase编号: 476284
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CNC(=O)N)C[C@H](C1)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C16H21N5O3/c17-16(24)19-7-14(22)21-9-11-4-5-12(21)10-20(8-11)15(23)13-3-1-2-6-18-13/h1-3,6,11-12H,4-5,7-10H2,(H3,17,19,24)/t11-,12+/m0/s1
• InChIKey: RMGTZQOIXXDNFW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethylurea
• 别名: N-{2-oxo-2-[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.474467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3553281
• LogD (pH = 7.4): -1.3553128
• Log P: -1.3553126
• 摩尔折射率: 86.0238 cm^3
• 极化性: 32.867016 Å^3
• 极化表面积: 108.63 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: 4
• 质子供体: 2
• Log P: -1.65
• LOG S: -1.52
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 3