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

• ChemBase编号: 467532
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC)c1ccc(C(=O)C)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-3-10-19-11-15-4-7-17(19)13-20(12-15)24(22,23)18-8-5-16(6-9-18)14(2)21/h5-6,8-9,15,17H,3-4,7,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: IJJXPEIMYWRSJC-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.675449
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.055948082
• LogD (pH = 7.4): 1.61461
• Log P: 1.8808123
• 摩尔折射率: 95.5562 cm^3
• 极化性: 37.82354 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4