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

• ChemBase编号: 639756
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C18H25N3O/c1-12-16-7-15(22-2)5-6-17(16)20-18(12)11-21-10-13-3-4-14(21)9-19-8-13/h5-7,13-14,19-20H,3-4,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: FNTMGFWWZZZDQD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.04248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5492997
• LogD (pH = 7.4): -0.5697054
• Log P: 2.3233137
• 摩尔折射率: 89.6459 cm^3
• 极化性: 36.185368 Å^3
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.43
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 3