N,N-dimethyl-2-[2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide

• ChemBase编号: 363600
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(OCC(=O)N(C)C)cccc1)CCC2)C
• Canonical SMILES: O=C(N(C)C)COc1ccccc1CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H27N3O4/c1-20(2)17(23)12-25-16-8-5-4-7-15(16)11-22-10-6-9-19(14-22)13-21(3)18(24)26-19/h4-5,7-8H,6,9-14H2,1-3H3
• InChIKey: IKUBDVMXRWCXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide
• IUPAC传统名: N,N-dimethyl-2-[2-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)phenoxy]acetamide
• 别名: N,N-dimethyl-2-{2-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 16.648508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5018781
• LogD (pH = 7.4): 0.26142186
• Log P: 0.95800245
• 摩尔折射率: 97.8098 cm^3
• 极化性: 38.142704 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.38
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5