4-(4-fluorophenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase编号: 377831
• 分子式: C28H30FN3O2
• 平均质量: 459.5551032
• 单一同位素质量: 459.23220544
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cnccc3)CC2)CC1)c1ccc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C28H30FN3O2/c29-25-9-7-23(8-10-25)22-3-5-24(6-4-22)27(33)31-19-26-11-12-28(34-26)13-16-32(17-14-28)20-21-2-1-15-30-18-21/h1-10,15,18,26H,11-14,16-17,19-20H2,(H,31,33)
• InChIKey: VMEJGNGJYWFJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• 别名: 4'-fluoro-N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.895537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7844927
• LogD (pH = 7.4): 2.528778
• Log P: 3.713454
• 摩尔折射率: 131.4368 cm^3
• 极化性: 51.626488 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.71
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6