(1S,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 374255
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-2-10-23-16-9-8-14(18(23)25)11-22(12-16)19(26)17-13-24(21-20-17)15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: ZUDJWGBURVLSLL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-phenyl-1,2,3-triazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6-propyl-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): 1.999031
• LogD (pH = 7.4): 1.9990313
• Log P: 1.9990313
• 摩尔折射率: 98.0938 cm^3
• 极化性: 37.546078 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: 0.8
• LOG S: -2.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4