(1R,5S)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 350249
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Nc3cc4c(n(c(c4)C)CCOC)cc3)C[C@H]1CC2)C
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H28N4O3/c1-14-10-16-11-17(5-7-19(16)25(14)8-9-28-3)22-21(27)24-12-15-4-6-18(13-24)23(2)20(15)26/h5,7,10-11,15,18H,4,6,8-9,12-13H2,1-3H3,(H,22,27)/t15-,18+/m1/s1
• InChIKey: LXORUUFLAWTMAW-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[1-(2-methoxyethyl)-2-methylindol-5-yl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.183434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5574563
• LogD (pH = 7.4): 1.5574558
• Log P: 1.5574564
• 摩尔折射率: 109.1122 cm^3
• 极化性: 42.08319 Å^3
• 极化表面积: 66.81 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: 1.26
• LOG S: -3.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4