1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 670131
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(C(=O)N2CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C17H25N5O/c1-17(2)13-4-3-12(14(17)9-13)10-21-5-7-22(8-6-21)16(23)15-18-11-19-20-15/h3,11,13-14H,4-10H2,1-2H3,(H,18,19,20)/t13-,14-/m0/s1
• InChIKey: ACDITQVPMGDXCY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.25887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13344207
• LogD (pH = 7.4): 1.2503326
• Log P: 1.2408837
• 摩尔折射率: 91.738 cm^3
• 极化性: 33.990467 Å^3
• 极化表面积: 65.12 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: 1.76
• LOG S: -3.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3