1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 734729
• 分子式: C20H27FN6O2
• 平均质量: 402.4657832
• 单一同位素质量: 402.21795235
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(c2ccc(cc2)F)CC1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H27FN6O2/c21-18-5-3-16(4-6-18)17-7-9-26(14-17)20(28)2-1-8-27-19(22-23-24-27)15-25-10-12-29-13-11-25/h3-6,17H,1-2,7-15H2
• InChIKey: AMFYIVMXCVYFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• 别名: 4-[(1-{4-[3-(4-fluorophenyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7918589
• LogD (pH = 7.4): 0.83947533
• Log P: 0.84011745
• 摩尔折射率: 119.9574 cm^3
• 极化性: 40.619064 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.82
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7