N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-phenylprop-2-ynamide

• ChemBase编号: 859957
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C(#Cc1ccccc1)C(=O)NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-30-24-10-6-5-9-22(24)20-28-17-15-26(16-18-28)14-13-23(31-26)19-27-25(29)12-11-21-7-3-2-4-8-21/h2-10,23H,13-20H2,1H3,(H,27,29)
• InChIKey: DYEWAJPCINQBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-phenylprop-2-ynamide
• IUPAC传统名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-phenylprop-2-ynamide
• 别名: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-phenyl-2-propynamide

理论计算性质

JChem

• Acid pKa: 14.331985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5577659
• LogD (pH = 7.4): 2.2909997
• Log P: 3.504903
• 摩尔折射率: 119.8384 cm^3
• 极化性: 47.243786 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.33
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6