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

• ChemBase编号: 547898
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H25N3O/c1-20-10-14-7-8-16(20)13-22(11-14)19(23)9-15-12-21(2)18-6-4-3-5-17(15)18/h3-6,12,14,16H,7-11,13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: QEAMRESWKCLILV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: (1R*,5R*)-6-methyl-3-[(1-methyl-1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9079285
• LogD (pH = 7.4): 0.8380879
• Log P: 1.9910474
• 摩尔折射率: 92.8359 cm^3
• 极化性: 37.01505 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.46
• LOG S: -3.57
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2