4-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one

• ChemBase编号: 793746
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCCc2c[nH]c3c2cccc3)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H31N3O2/c1-27-12-11-24-14-17-9-10-19(24)16-25(15-17)22(26)8-4-5-18-13-23-21-7-3-2-6-20(18)21/h2-3,6-7,13,17,19,23H,4-5,8-12,14-16H2,1H3/t17-,19-/m1/s1
• InChIKey: KTLXGDPNRITMSZ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• IUPAC传统名: 4-(1H-indol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]butan-1-one
• 别名: (1R*,5R*)-3-[4-(1H-indol-3-yl)butanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20922825
• LogD (pH = 7.4): 1.5520853
• Log P: 2.609533
• 摩尔折射率: 108.1847 cm^3
• 极化性: 43.300396 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7