N-[(2-fluorophenyl)methyl]-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase编号: 320257
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1c(F)cccc1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H26FN3O3S/c1-26(24,25)22-12-14-6-7-16(13-22)21(11-14)9-8-18(23)20-10-15-4-2-3-5-17(15)19/h2-5,14,16H,6-13H2,1H3,(H,20,23)/t14-,16-/m1/s1
• InChIKey: VDUBAAXGBLNQJQ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.723199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2154927
• LogD (pH = 7.4): -0.44444874
• Log P: 0.3282129
• 摩尔折射率: 98.0637 cm^3
• 极化性: 38.73142 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.2
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5