3-(4-methoxyphenyl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 440303
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(CCC2(OC(CNC(=O)CCc3ccc(cc3)OC)CC2)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCC1CCC2(O1)CCN(CC2)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)24-14-12-22(13-15-24)11-10-20(27-22)16-23-21(25)9-6-18-4-7-19(26-3)8-5-18/h4-5,7-8,17,20H,6,9-16H2,1-3H3,(H,23,25)
• InChIKey: ALKHXIYJDHROCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(4-methoxyphenyl)propanamide
• 别名: N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-3-(4-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.830691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9216214
• LogD (pH = 7.4): 0.38231456
• Log P: 2.457172
• 摩尔折射率: 107.9115 cm^3
• 极化性: 42.43733 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: 1.67
• LOG S: -4.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5