4-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-phenyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 647718
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C28H28N4O/c33-28(24-16-19-8-9-22(24)15-19)32-13-10-21(11-14-32)26-25(20-5-2-1-3-6-20)18-30-27(31-26)23-7-4-12-29-17-23/h1-9,12,17-19,21-22,24H,10-11,13-16H2/t19-,22+,24-/m1/s1
• InChIKey: LYABPEZPOCRBET-WNOPAQSVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-5-phenyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.153184
• LogD (pH = 7.4): 4.1617928
• Log P: 4.161904
• 摩尔折射率: 140.7145 cm^3
• 极化性: 51.65676 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -6.05
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4