(4-{[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenyl)urea

• ChemBase编号: 667509
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC)c1ccc(NC(=O)N)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C17H26N4O3S/c1-2-9-20-10-13-3-6-15(20)12-21(11-13)25(23,24)16-7-4-14(5-8-16)19-17(18)22/h4-5,7-8,13,15H,2-3,6,9-12H2,1H3,(H3,18,19,22)/t13-,15-/m1/s1
• InChIKey: DEXSLJFODXORAO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenyl)urea
• IUPAC传统名: 4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]phenylurea
• 别名: N-(4-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}phenyl)urea

理论计算性质

JChem

• Acid pKa: 12.852327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2838229
• LogD (pH = 7.4): 0.48475724
• Log P: 1.2273296
• 摩尔折射率: 98.6931 cm^3
• 极化性: 38.285854 Å^3
• 极化表面积: 95.74 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4