1-(1-{2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one

• ChemBase编号: 581313
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(cc(c2c1cccc2)C(=O)CCC)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCCC(=O)c1cn(c2c1cccc2)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C22H29N3O2/c1-3-6-21(26)19-14-24(20-8-5-4-7-18(19)20)15-22(27)25-12-16-9-10-17(25)13-23(2)11-16/h4-5,7-8,14,16-17H,3,6,9-13,15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZAHYYHCSRLQRFW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-(1-{2-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}indol-3-yl)butan-1-one
• 别名: 1-(1-{2-[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-1H-indol-3-yl)-1-butanone

理论计算性质

JChem

• Acid pKa: 16.953674
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32917872
• LogD (pH = 7.4): 2.0413125
• Log P: 2.5340345
• 摩尔折射率: 107.2436 cm^3
• 极化性: 42.664387 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5