(1S,5R)-6-(2-methoxyethyl)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 686647
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCn1ncnc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C16H25N5O3/c1-24-8-7-21-14-5-4-13(16(21)23)9-19(10-14)15(22)3-2-6-20-12-17-11-18-20/h11-14H,2-10H2,1H3/t13-,14+/m0/s1
• InChIKey: VLJZXCGCGMHQMB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93089825
• LogD (pH = 7.4): -0.93065584
• Log P: -0.93065274
• 摩尔折射率: 99.8783 cm^3
• 极化性: 33.769344 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.02
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7