(1R,2R,6S,7S)-4-(3-ethyl-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 695782
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]2C[C@H]3CC2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H24N2O/c1-2-14-15-5-3-4-6-18(15)21-19(14)20(23)22-10-16-12-7-8-13(9-12)17(16)11-22/h3-6,12-13,16-17,21H,2,7-11H2,1H3/t12-,13+,16-,17+
• InChIKey: PIDFLWGZCHBGDT-AZQPONJRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(3-ethyl-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(3-ethyl-1H-indole-2-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3-ethyl-1H-indol-2-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 13.403114
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4748895
• LogD (pH = 7.4): 3.4748893
• Log P: 3.4748895
• 摩尔折射率: 92.114 cm^3
• 极化性: 36.39119 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.86
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2