1-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol

• ChemBase编号: 766119
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nnn(c1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)C1(O)CCCC1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(17-12-14-3-4-15(17)11-14)23-9-5-16(6-10-23)24-13-18(21-22-24)20(26)7-1-2-8-20/h3-4,13-17,26H,1-2,5-12H2/t14-,15+,17-/m1/s1
• InChIKey: MDDFNWMSOBECOW-HLLBOEOZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
• IUPAC传统名: 1-(1-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)cyclopentan-1-ol
• 别名: 1-(1-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.222211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5882227
• LogD (pH = 7.4): 1.5882251
• Log P: 1.5882258
• 摩尔折射率: 110.8002 cm^3
• 极化性: 38.08905 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3