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

• ChemBase编号: 342505
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)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)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H23N5O2/c1-2-8-24-17-7-6-15(19(24)26)10-22(11-17)18(25)14-4-3-5-16(9-14)23-12-20-21-13-23/h3-5,9,12-13,15,17H,2,6-8,10-11H2,1H3/t15-,17+/m0/s1
• InChIKey: KKKPWHWFVARGGZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[3-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[3-(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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71081495
• LogD (pH = 7.4): 0.7109495
• Log P: 0.71095115
• 摩尔折射率: 109.9117 cm^3
• 极化性: 37.542046 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.32
• LOG S: -3.36
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4