N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide

• ChemBase编号: 350237
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: n1n(nnc1c1ccc(cc1)F)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccc(cc1)F)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H22FN5O3/c19-14-3-1-13(2-4-14)17-21-23-24(22-17)12-16(25)20-15-5-8-27-18(11-15)6-9-26-10-7-18/h1-4,15H,5-12H2,(H,20,25)
• InChIKey: IDZCTWONUPKCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.350214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93664354
• LogD (pH = 7.4): 0.9366435
• Log P: 0.93664354
• 摩尔折射率: 118.4967 cm^3
• 极化性: 36.80759 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.81
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4