(1S,5R)-3-methyl-6-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 498176
• 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@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C17H21N5O/c1-20-8-13-2-5-16(10-20)22(9-13)17(23)14-3-6-15(7-4-14)21-11-18-19-12-21/h3-4,6-7,11-13,16H,2,5,8-10H2,1H3/t13-,16+/m0/s1
• InChIKey: CKKCGGNLGJWMJZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[4-(1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.441838
• LogD (pH = 7.4): -0.7043698
• Log P: 0.49115682
• 摩尔折射率: 100.9659 cm^3
• 极化性: 34.165226 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