(1S,5R)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 749125
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc2c([nH]cc2)cc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H25N3O2/c1-24-9-8-22-17-4-3-16(19(22)23)12-21(13-17)11-14-2-5-18-15(10-14)6-7-20-18/h2,5-7,10,16-17,20H,3-4,8-9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: OXNPMGSFCITKSD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-indol-5-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68126714
• LogD (pH = 7.4): 1.074565
• Log P: 1.7240988
• 摩尔折射率: 94.2754 cm^3
• 极化性: 37.762897 Å^3
• 极化表面积: 48.57 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: 1.51
• LOG S: -2.88
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5