(1S,5R)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 847468
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H28ClN3O/c1-14-18-9-16(21)4-6-19(18)22-20(14)13-23-10-15-3-5-17(12-23)24(11-15)7-8-25-2/h4,6,9,15,17,22H,3,5,7-8,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: LFNONFWSBMHVJA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.652071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09403299
• LogD (pH = 7.4): 1.5839857
• Log P: 3.421102
• 摩尔折射率: 104.3257 cm^3
• 极化性: 41.71341 Å^3
• 极化表面积: 31.5 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: 1
• Log P: 3.0
• LOG S: -3.39
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 5