(1S,5R)-3-[(1-ethyl-1H-indol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 688912
• 分子式: C21H31N3
• 平均质量: 325.49094
• 单一同位素质量: 325.25179801
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C21H31N3/c1-3-10-24-15-18-5-7-20(24)16-22(14-18)13-17-6-8-21-19(12-17)9-11-23(21)4-2/h6,8-9,11-12,18,20H,3-5,7,10,13-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: FMAQVNTWIDZVEJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-ethyl-1H-indol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(1-ethylindol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(1-ethyl-1H-indol-5-yl)methyl]-6-propyl-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): 0.10984726
• LogD (pH = 7.4): 2.202295
• Log P: 3.8904247
• 摩尔折射率: 102.4766 cm^3
• 极化性: 41.09723 Å^3
• 极化表面积: 11.41 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: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.98
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 5