5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 526089
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H24N6O2/c1-12-17(13(2)28-23-12)11-25-8-14-3-5-16(10-25)26(9-14)20(27)15-4-6-18-19(7-15)22-24-21-18/h4,6-7,14,16H,3,5,8-11H2,1-2H3,(H,21,22,24)/t14-,16+/m0/s1
• InChIKey: IZMZNMNWPFSVGD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.315775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71495134
• LogD (pH = 7.4): 0.9206364
• Log P: 1.0675584
• 摩尔折射率: 106.5972 cm^3
• 极化性: 40.512413 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.8
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3