{5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 701986
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-14-21-24-19-6-4-17(8-20(19)25-21)22(29)27-12-16-3-5-18(27)13-26(11-16)10-15-2-1-7-23-9-15/h1-2,4,6-9,16,18,28H,3,5,10-14H2,(H,24,25)/t16-,18+/m0/s1
• InChIKey: CBQBOHBBUHTXLI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: (5-{[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.691671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4103763
• LogD (pH = 7.4): 0.30640844
• Log P: 0.78731954
• 摩尔折射率: 110.3104 cm^3
• 极化性: 43.43059 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.71
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4