(1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 544901
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c4ccn(c4ccc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C24H28N4O/c1-2-26-12-10-22-20(5-3-7-23(22)26)16-27-14-18-8-9-21(27)17-28(15-18)24(29)19-6-4-11-25-13-19/h3-7,10-13,18,21H,2,8-9,14-17H2,1H3/t18-,21-/m1/s1
• InChIKey: JMCVAMNIFYRDGG-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12958121
• LogD (pH = 7.4): 1.5882938
• Log P: 2.8744907
• 摩尔折射率: 115.9888 cm^3
• 极化性: 45.492863 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4