(1R,6S)-N-(1H-1,2,3-benzotriazol-5-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 580789
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H20N6O/c1-20-11-3-4-12(20)9-21(7-6-11)15(22)16-10-2-5-13-14(8-10)18-19-17-13/h2,5,8,11-12H,3-4,6-7,9H2,1H3,(H,16,22)(H,17,18,19)/t11-,12+/m0/s1
• InChIKey: PTAAWDQPEPOVNU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-(1H-1,2,3-benzotriazol-5-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-(1H-1,2,3-benzotriazol-5-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-1H-1,2,3-benzotriazol-5-yl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.41322652
• Log P: 0.3349679
• 摩尔折射率: 85.1881 cm^3
• 极化性: 32.742237 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 8.414603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0404792

Provided by Chembridge

• Log P: 0.73
• LOG S: -2.01
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2