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

• ChemBase编号: 536611
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CNC(=O)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H25N5O3/c1-21(2)18(26)20-9-16(24)23-11-13-5-6-15(23)12-22(10-13)17(25)14-4-3-7-19-8-14/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,20,26)/t13-,15+/m0/s1
• InChIKey: LXOAZUQPNDGJFI-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5626745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2987492
• LogD (pH = 7.4): -1.2938734
• Log P: -1.2938107
• 摩尔折射率: 96.1892 cm^3
• 极化性: 36.522007 Å^3
• 极化表面积: 85.85 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: 1
• Log P: -0.91
• LOG S: -2.35
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3