N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-4-(2-methylpropyl)benzamide

• ChemBase编号: 326859
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)c3ccc(cc3)CC(C)C)CC2)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)CC(C)C)C
• InChI: InChI=1S/C25H38N2O3/c1-18(2)15-20-5-7-21(8-6-20)24(29)26-17-22-9-10-25(30-22)11-13-27(14-12-25)23(28)16-19(3)4/h5-8,18-19,22H,9-17H2,1-4H3,(H,26,29)
• InChIKey: DZVSXFVOERXSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-4-(2-methylpropyl)benzamide
• IUPAC传统名: N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-4-(2-methylpropyl)benzamide
• 别名: 4-isobutyl-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.166612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7653213
• LogD (pH = 7.4): 3.7653217
• Log P: 3.7653217
• 摩尔折射率: 120.468 cm^3
• 极化性: 46.67225 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5