N-benzyl-N-methyl-3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}propanamide

• ChemBase编号: 689380
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC2(O1)CN(CCC(=O)N(Cc1ccccc1)C)CCC2)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H27N3O3/c1-20(13-16-7-4-3-5-8-16)17(23)9-12-22-11-6-10-19(15-22)14-21(2)18(24)25-19/h3-5,7-8H,6,9-15H2,1-2H3
• InChIKey: DWVOAZALVICKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4291902
• LogD (pH = 7.4): 0.33698115
• Log P: 1.3526864
• 摩尔折射率: 96.046 cm^3
• 极化性: 37.449764 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5