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

• ChemBase编号: 335525
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H23FN6O2/c19-16-4-2-1-3-15(16)14-5-6-24(11-14)18(26)13-25-17(20-21-22-25)12-23-7-9-27-10-8-23/h1-4,14H,5-13H2
• InChIKey: DFYNEABIUDUGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-[(1-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-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): 0.299495
• LogD (pH = 7.4): 0.31425208
• Log P: 0.3144435
• 摩尔折射率: 110.503 cm^3
• 极化性: 36.95933 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.9
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5