2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 372586
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H26N4O2/c1-13-3-6-16-17(9-13)21-18(20-16)11-25-12-19(24)23-8-7-14-4-5-15(10-23)22(14)2/h3,6,9,14-15H,4-5,7-8,10-12H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: WTSNCLJNPGOEIL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 6-methyl-2-({2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.40079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9165839
• LogD (pH = 7.4): -0.12720095
• Log P: 1.2726723
• 摩尔折射率: 96.4009 cm^3
• 极化性: 38.631073 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4