2-methyl-N-[(8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]propanamide

• ChemBase编号: 450565
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(OCC=C)cccc3)CC2)CC1)C(C)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C23H34N2O3/c1-4-15-27-21-8-6-5-7-19(21)17-25-13-11-23(12-14-25)10-9-20(28-23)16-24-22(26)18(2)3/h4-8,18,20H,1,9-17H2,2-3H3,(H,24,26)
• InChIKey: CWOMVOUKQXOXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]propanamide
• IUPAC传统名: 2-methyl-N-[(8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]propanamide
• 别名: N-({8-[2-(allyloxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• 摩尔折射率: 112.3979 cm^3
• 极化性: 44.037323 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.672071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18342055
• LogD (pH = 7.4): 1.9240377
• Log P: 3.1041255

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.56