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

• ChemBase编号: 478829
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1ccc(F)cc1)C1CCOCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H32FN3O2/c23-19-4-1-17(2-5-19)13-24-22(27)7-10-25-14-18-3-6-21(25)16-26(15-18)20-8-11-28-12-9-20/h1-2,4-5,18,20-21H,3,6-16H2,(H,24,27)/t18-,21-/m1/s1
• InChIKey: PVFIFFGZVLSHKK-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.062307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2527063
• LogD (pH = 7.4): 0.006172402
• Log P: 1.5674658
• 摩尔折射率: 108.667 cm^3
• 极化性: 42.21499 Å^3
• 极化表面积: 44.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.89
• 极化表面积: 44.81 Å^2