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

• ChemBase编号: 488055
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc2c([nH]cc2)cc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H25N3O/c1-2-9-22-17-5-4-16(19(22)23)12-21(13-17)11-14-3-6-18-15(10-14)7-8-20-18/h3,6-8,10,16-17,20H,2,4-5,9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: XJIJLKVVADFNBM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23302345
• LogD (pH = 7.4): 1.9906645
• Log P: 2.6504047
• 摩尔折射率: 92.5045 cm^3
• 极化性: 37.096783 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.66
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4