(2E)-N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenylprop-2-enamide

• ChemBase编号: 480303
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4ccccc4)c(nc3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C29H33N3O4/c1-20-24(18-31-26(33)11-10-21-8-4-2-5-9-21)23-12-15-32(19-22(23)17-30-20)28(35)25-16-27(34)36-29(25)13-6-3-7-14-29/h2,4-5,8-11,17,25H,3,6-7,12-16,18-19H2,1H3,(H,31,33)/b11-10+
• InChIKey: FMODUNNIXLJDTI-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-[(3-methyl-7-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-3-phenylprop-2-enamide
• 别名: (2E)-N-({3-methyl-7-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 15.199424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7029383
• LogD (pH = 7.4): 2.8710852
• Log P: 2.8737583
• 摩尔折射率: 137.6036 cm^3
• 极化性: 52.914867 Å^3
• 极化表面积: 88.6 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: 3.64
• LOG S: -5.87
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5