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

• ChemBase编号: 422769
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H31N3O3/c28-22-20(23(29)25-12-17-11-15-6-7-16(17)10-15)13-27(19-4-2-1-3-5-19)14-21(22)24(30)26-18-8-9-18/h6-7,13-19H,1-5,8-12H2,(H,25,29)(H,26,30)/t15-,16+,17-/m1/s1
• InChIKey: SDBJDOIYXVTXHW-IXDOHACOSA-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-cyclopropyl-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-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-cyclohexyl-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.923975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3476925
• LogD (pH = 7.4): 2.347693
• Log P: 2.347693
• 摩尔折射率: 116.2785 cm^3
• 极化性: 44.1979 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -7.25
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6