2-methyl-6-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 766869
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C21H23N3O3/c1-14-4-2-6-18(19(14)25)21(27)24-12-15-7-8-17(24)13-23(11-15)20(26)16-5-3-9-22-10-16/h2-6,9-10,15,17,25H,7-8,11-13H2,1H3/t15-,17+/m0/s1
• InChIKey: SCLBWUQRWNDCPE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 2-methyl-6-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 2-methyl-6-{[(1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.547918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4063716
• LogD (pH = 7.4): 2.3819983
• Log P: 2.4116964
• 摩尔折射率: 102.6082 cm^3
• 极化性: 38.508854 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.54
• LOG S: -1.75
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2