(2E)-N-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 400571
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: N1(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H27N3O2S/c1-16-23(14-27-24(29)7-6-20-3-2-10-31-20)21-8-9-28(15-19(21)13-26-16)25(30)22-12-17-4-5-18(22)11-17/h2-7,10,13,17-18,22H,8-9,11-12,14-15H2,1H3,(H,27,29)/b7-6+/t17-,18+,22-/m1/s1
• InChIKey: NSKSHHUUWFPJQM-IWASDPQTSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-({7-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.156938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.558555
• LogD (pH = 7.4): 2.7267025
• Log P: 2.7293758
• 摩尔折射率: 124.8522 cm^3
• 极化性: 46.87635 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -6.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5