(1R,2S,6R,7S)-4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 765517
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H30N6O/c26-19(24-11-16-14-1-2-15(4-3-14)17(16)12-24)18-13-25(22-21-18)10-9-23-7-5-20-6-8-23/h13-17,20H,1-12H2/t14-,15+,16-,17+
• InChIKey: DOINRXCBZXXYMV-WNKDZCFJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-({1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.288339
• LogD (pH = 7.4): -0.9659282
• Log P: 0.8582558
• 摩尔折射率: 111.7717 cm^3
• 极化性: 38.638367 Å^3
• 极化表面积: 66.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 66.29 Å^2