N-{5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase编号: 625828
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: S(=O)(=O)(Nc1ncc(CN2C[C@@H]3CN[C@H](C2)CC3)cn1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C18H23N5O2S/c24-26(25,17-4-2-1-3-5-17)22-18-20-9-15(10-21-18)12-23-11-14-6-7-16(13-23)19-8-14/h1-5,9-10,14,16,19H,6-8,11-13H2,(H,20,21,22)/t14-,16-/m0/s1
• InChIKey: NPECARCNNQBNQW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC传统名: N-{5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• 别名: N-{5-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.8788
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4786953
• LogD (pH = 7.4): -0.004117342
• Log P: 0.08020565
• 摩尔折射率: 100.62 cm^3
• 极化性: 39.734344 Å^3
• 极化表面积: 87.22 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.54
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4