(1R,6S)-9-methyl-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 823811
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C17H21N5O/c1-20-14-6-7-16(20)10-21(9-8-14)17(23)13-2-4-15(5-3-13)22-11-18-19-12-22/h2-5,11-12,14,16H,6-10H2,1H3/t14-,16+/m0/s1
• InChIKey: QAUUYCQLSZHRGU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[4-(1,2,4-triazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5670002
• LogD (pH = 7.4): -0.88398117
• Log P: 0.506362
• 摩尔折射率: 100.8913 cm^3
• 极化性: 34.165253 Å^3
• 极化表面积: 54.26 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: 0.25
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2