(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-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 635460
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4sccc4)c(nc3)C)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)C1CC(=O)OC21CCCCC2)/C=C/c1cccs1
• InChI: InChI=1S/C27H31N3O4S/c1-18-22(16-29-24(31)8-7-20-6-5-13-35-20)21-9-12-30(17-19(21)15-28-18)26(33)23-14-25(32)34-27(23)10-3-2-4-11-27/h5-8,13,15,23H,2-4,9-12,14,16-17H2,1H3,(H,29,31)/b8-7+
• InChIKey: IETSTCGAYMSZMV-BQYQJAHWSA-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-(thiophen-2-yl)prop-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-(thiophen-2-yl)prop-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-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.057358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6158197
• LogD (pH = 7.4): 2.7839665
• Log P: 2.7866397
• 摩尔折射率: 134.4935 cm^3
• 极化性: 51.594852 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: 3.29
• LOG S: -5.78
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5