N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 349159
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)NCC1OC2(CCN(C(=O)C3CC3)CC2)CC1
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NCC1CCC2(O1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C25H30N2O5/c1-16-2-5-20-18(14-23(29)31-21(20)12-16)13-22(28)26-15-19-6-7-25(32-19)8-10-27(11-9-25)24(30)17-3-4-17/h2,5,12,14,17,19H,3-4,6-11,13,15H2,1H3,(H,26,28)
• InChIKey: IVQONFQHEPAPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-({8-cyclopropanecarbonyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-{[8-(cyclopropylcarbonyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.204192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5130901
• LogD (pH = 7.4): 1.5130904
• Log P: 1.5130904
• 摩尔折射率: 119.1229 cm^3
• 极化性: 46.036194 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 2.24
• LOG S: -5.21
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5