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

• ChemBase编号: 860674
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H27N3O3/c1-13-14(2)22-19-7-5-15(10-18(13)19)20(25)23-11-16-4-6-17(12-23)24(21(16)26)8-9-27-3/h5,7,10,16-17,22H,4,6,8-9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: WCXDQMAZRHXYBF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.125671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7936769
• LogD (pH = 7.4): 1.7936772
• Log P: 1.7936772
• 摩尔折射率: 104.7954 cm^3
• 极化性: 40.745678 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4