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

• ChemBase编号: 444046
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)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)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H23N5O3/c1-27-9-8-24-17-7-4-15(19(24)26)10-22(11-17)18(25)14-2-5-16(6-3-14)23-12-20-21-13-23/h2-3,5-6,12-13,15,17H,4,7-11H2,1H3/t15-,17+/m0/s1
• InChIKey: RGTGUTPFVGKMSK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[4-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-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): -0.21549088
• LogD (pH = 7.4): -0.2153564
• Log P: -0.21535468
• 摩尔折射率: 111.6826 cm^3
• 极化性: 38.255024 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.58
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5