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

• ChemBase编号: 550952
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-13(2)10-25-11-18(20(26)19(12-25)22(28)24-14(3)4)21(27)23-9-17-8-15-5-6-16(17)7-15/h5-6,11-17H,7-10H2,1-4H3,(H,23,27)(H,24,28)/t15-,16+,17-/m1/s1
• InChIKey: IOUBVBVOCIQKRT-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-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.0242815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1005435
• LogD (pH = 7.4): 2.100544
• Log P: 2.100544
• 摩尔折射率: 110.9647 cm^3
• 极化性: 41.968937 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -6.12
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5