N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide

• ChemBase编号: 371193
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(cc3)CC)CC2)CC1)C(C)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C22H34N2O2/c1-4-18-5-7-19(8-6-18)16-24-13-11-22(12-14-24)10-9-20(26-22)15-23-21(25)17(2)3/h5-8,17,20H,4,9-16H2,1-3H3,(H,23,25)
• InChIKey: XOWRPKGKVUTIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({8-[(4-ethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methylpropanamide
• 别名: N-{[8-(4-ethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.805795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52538544
• LogD (pH = 7.4): 2.2536805
• Log P: 3.4885368
• 摩尔折射率: 106.4142 cm^3
• 极化性: 41.689613 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4