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

• ChemBase编号: 726518
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cc3c[nH]c4c3cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(11-17-12-25-20-6-2-1-5-19(17)20)27-14-16-8-9-18(27)15-26(13-16)23(29)21-7-3-4-10-24-21/h1-7,10,12,16,18,25H,8-9,11,13-15H2/t16-,18+/m0/s1
• InChIKey: VTIAEDWOARXBNT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-indol-3-ylacetyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.057806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0166023
• LogD (pH = 7.4): 2.0166178
• Log P: 2.016618
• 摩尔折射率: 110.352 cm^3
• 极化性: 43.388435 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3