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

• ChemBase编号: 593515
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)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)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H23N5O3/c1-27-9-8-24-14-7-6-13(18(24)25)10-23(11-14)19(26)16-5-3-2-4-15(16)17-20-12-21-22-17/h2-5,12-14H,6-11H2,1H3,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: MWMIRRSMOAIWKG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8629714
• LogD (pH = 7.4): 0.8474394
• Log P: 0.86321294
• 摩尔折射率: 111.7906 cm^3
• 极化性: 38.255245 Å^3
• 极化表面积: 91.42 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: 1
• Log P: -0.9
• LOG S: -2.44
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5