N-{4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-oxobutyl}acetamide

• ChemBase编号: 770292
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O2/c1-15(25)22-10-2-3-20(26)24-13-17-6-9-19(24)14-23(12-17)11-16-4-7-18(21)8-5-16/h4-5,7-8,17,19H,2-3,6,9-14H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: FYSCQCFQSYTXHU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-oxobutyl}acetamide
• IUPAC传统名: N-{4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-oxobutyl}acetamide
• 别名: N-{4-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-4-oxobutyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.980085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3731967
• LogD (pH = 7.4): 0.39390814
• Log P: 1.1218352
• 摩尔折射率: 99.2177 cm^3
• 极化性: 38.262985 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6