3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 839023
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCC(=O)NCc1ccc(F)cc1)CC1CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H28FN3O2/c22-18-6-3-15(4-7-18)11-23-20(26)9-10-24-13-17-5-8-19(14-24)25(21(17)27)12-16-1-2-16/h3-4,6-7,16-17,19H,1-2,5,8-14H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: HCKAEDIUSWNKJE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.861061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2558683
• LogD (pH = 7.4): 0.46571627
• Log P: 1.727321
• 摩尔折射率: 101.8067 cm^3
• 极化性: 39.3783 Å^3
• 极化表面积: 52.65 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: 1.82
• LOG S: -3.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7