N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 553907
• 分子式: C26H30ClN3O4
• 平均质量: 483.9871
• 单一同位素质量: 483.19248414
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H30ClN3O4/c1-34-10-9-30-15-22(25(32)28-8-7-17-3-2-4-21(27)13-17)24(31)23(16-30)26(33)29-14-20-12-18-5-6-19(20)11-18/h2-6,13,15-16,18-20H,7-12,14H2,1H3,(H,28,32)(H,29,33)/t18-,19+,20-/m1/s1
• InChIKey: ZLXXSSDSPZZOMT-HSALFYBXSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.466444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.653061
• LogD (pH = 7.4): 2.6530614
• Log P: 2.6530614
• 摩尔折射率: 133.269 cm^3
• 极化性: 50.456417 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -7.63
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9