(1R,2R,6S,7S)-4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 356986
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H26N6O2/c24-17(22-9-12-13(10-22)16-2-1-15(12)25-16)14-11-23(20-19-14)8-7-21-5-3-18-4-6-21/h11-13,15-16,18H,1-10H2/t12-,13+,15+,16-
• InChIKey: YTPLQTWHNSVQHM-UPUJQMMVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (3aR*,4R*,7S*,7aS*)-2-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydro-1H-4,7-epoxyisoindole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9272704
• LogD (pH = 7.4): -2.60486
• Log P: -0.78067654
• 摩尔折射率: 104.108 cm^3
• 极化性: 35.685207 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: -2.32
• LOG S: -1.05
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4