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

• ChemBase编号: 614337
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2)C1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-23-21(27)18-12-25(17-5-3-2-4-6-17)13-19(20(18)26)22(28)24-11-16-10-14-7-8-15(16)9-14/h7-8,12-17H,2-6,9-11H2,1H3,(H,23,27)(H,24,28)/t14-,15+,16-/m1/s1
• InChIKey: XCAYTTUMOPDGSJ-OWCLPIDISA-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]-1-cyclohexyl-N5-methyl-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]-1-cyclohexyl-N5-methyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-cyclohexyl-N'-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.882128
• LogD (pH = 7.4): 1.8821285
• Log P: 1.8821285
• 摩尔折射率: 109.0673 cm^3
• 极化性: 41.24473 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.070289

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -6.44
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5