N-[(4-fluorophenyl)methyl]-3-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase编号: 349313
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1ccc(F)cc1)CC=C(C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C22H32FN3O/c1-17(2)9-12-26-15-19-5-8-21(26)16-25(14-19)11-10-22(27)24-13-18-3-6-20(23)7-4-18/h3-4,6-7,9,19,21H,5,8,10-16H2,1-2H3,(H,24,27)/t19-,21+/m0/s1
• InChIKey: LWNNLJNSDHMYOO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.107607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8896222
• LogD (pH = 7.4): 1.3767121
• Log P: 2.9675257
• 摩尔折射率: 109.3097 cm^3
• 极化性: 42.00208 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.76
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7