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

• ChemBase编号: 387960
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H23N5O2/c1-2-9-24-14-8-7-13(18(24)25)10-23(11-14)19(26)16-6-4-3-5-15(16)17-20-12-21-22-17/h3-6,12-14H,2,7-11H2,1H3,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: HFTNCRVVIAEDQE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-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-propyl-3-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8250301
• LogD (pH = 7.4): 1.8094983
• Log P: 1.8252718
• 摩尔折射率: 110.0197 cm^3
• 极化性: 37.541885 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.21
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4