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

• ChemBase编号: 394545
• 分子式: C28H30FN3O2
• 平均质量: 459.5551032
• 单一同位素质量: 459.23220544
• SMILES: C(=O)(c1cc(c2cc(F)ccc2)ccc1)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C28H30FN3O2/c29-25-6-2-4-23(18-25)22-3-1-5-24(17-22)27(33)31-19-26-7-10-28(34-26)11-15-32(16-12-28)20-21-8-13-30-14-9-21/h1-6,8-9,13-14,17-18,26H,7,10-12,15-16,19-20H2,(H,31,33)
• InChIKey: XVHKJUZSCIPYOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7429925
• LogD (pH = 7.4): 2.4903965
• Log P: 3.713454
• 摩尔折射率: 131.4368 cm^3
• 极化性: 51.628674 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: -6.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6