(1R,5S)-3-[2-(1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 358145
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)C(=O)N2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c21-16(7-12-8-18-15-4-2-1-3-14(12)15)20-9-11-5-6-13(10-20)19-17(11)22/h1-4,8,11,13,18H,5-7,9-10H2,(H,19,22)/t11-,13+/m1/s1
• InChIKey: JDGFQAIRIFUWOU-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[2-(1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[2-(1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-(1H-indol-3-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.365116
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8841592
• LogD (pH = 7.4): 0.88415927
• Log P: 0.8841593
• 摩尔折射率: 82.7157 cm^3
• 极化性: 33.059013 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.7
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2