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

• ChemBase编号: 578983
• 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)NCc1c(F)cccc1)CC1CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H32FN3O/c23-21-7-2-1-6-19(21)12-24-22(27)10-11-25-13-18-8-9-20(16-25)26(15-18)14-17-4-3-5-17/h1-2,6-7,17-18,20H,3-5,8-16H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: YNKVRCXAGJOXCU-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2927728
• LogD (pH = 7.4): 1.0560261
• Log P: 2.8314257
• 摩尔折射率: 106.7345 cm^3
• 极化性: 41.514526 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: 2.95
• LOG S: -4.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7