(1S,6R)-3-methyl-9-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 562327
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)n(nnc1)c1ccccc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-20-11-14-8-7-13(9-16(20)23)21(14)17(24)15-10-18-19-22(15)12-5-3-2-4-6-12/h2-6,10,13-14H,7-9,11H2,1H3/t13-,14+/m1/s1
• InChIKey: COWZTVXZKKPPFO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-(3-phenyl-1,2,3-triazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60539395
• LogD (pH = 7.4): 0.60539424
• Log P: 0.60539424
• 摩尔折射率: 88.838 cm^3
• 极化性: 33.869286 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.65
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2