2-(cyclohex-1-en-1-yl)-1-[4-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 588753
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1n(cc(n1)CN1C[C@H](CC1)O)C1CCN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19-8-9-23(15-19)13-17-14-25(22-21-17)18-6-10-24(11-7-18)20(27)12-16-4-2-1-3-5-16/h4,14,18-19,26H,1-3,5-13,15H2/t19-/m0/s1
• InChIKey: GADNIXFYHSRUNK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[4-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[4-(4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidin-1-yl]ethanone
• 别名: (3S)-1-({1-[1-(cyclohex-1-en-1-ylacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8252877
• LogD (pH = 7.4): 0.36266765
• Log P: 0.45142323
• 摩尔折射率: 116.5474 cm^3
• 极化性: 40.34219 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.98
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5