(1R,2S,6R,7S)-4-(1H-indole-6-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 332191
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H22N2O/c22-19(15-6-5-14-7-8-20-18(14)9-15)21-10-16-12-1-2-13(4-3-12)17(16)11-21/h5-9,12-13,16-17,20H,1-4,10-11H2/t12-,13+,16-,17+
• InChIKey: BCRWGMUUCPDJKF-AZQPONJRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(1H-indole-6-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(1H-indole-6-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-(1H-indol-6-ylcarbonyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 15.056701
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.041467
• LogD (pH = 7.4): 3.041467
• Log P: 3.0414672
• 摩尔折射率: 87.1953 cm^3
• 极化性: 34.620518 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.7
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1