2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,5,7-trimethyl-1H-indole

• ChemBase编号: 516458
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)N2[C@H]3C[C@H](NC3)C2)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C17H21N3O/c1-9-4-10(2)15-14(5-9)11(3)16(19-15)17(21)20-8-12-6-13(20)7-18-12/h4-5,12-13,18-19H,6-8H2,1-3H3/t12-,13-/m0/s1
• InChIKey: HKWXRTZQCDOVED-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,5,7-trimethyl-1H-indole
• IUPAC传统名: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,5,7-trimethyl-1H-indole
• 别名: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-3,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.047687
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8904926
• LogD (pH = 7.4): 0.08071921
• Log P: 2.3023062
• 摩尔折射率: 84.0096 cm^3
• 极化性: 32.95413 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.82
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 1