4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 361627
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCC(=O)c1ccc(cc1)F)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H29FN2O/c22-19-8-6-18(7-9-19)21(25)2-1-11-23-12-17-5-10-20(15-23)24(14-17)13-16-3-4-16/h6-9,16-17,20H,1-5,10-15H2/t17-,20+/m0/s1
• InChIKey: BBYIALZIJNORFM-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(4-fluorophenyl)butan-1-one
• 别名: 4-[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1-(4-fluorophenyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 16.395607
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34770525
• LogD (pH = 7.4): 1.1028683
• Log P: 3.2885506
• 摩尔折射率: 99.3741 cm^3
• 极化性: 38.51845 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.12
• LOG S: -3.37
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7