2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]naphthalen-1-ol

• ChemBase编号: 647986
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1O)cccc2)C1CCC1
• InChI: InChI=1S/C23H26N2O3/c26-21-19-7-2-1-4-16(19)9-11-20(21)23(28)25-13-15-8-10-18(25)14-24(12-15)22(27)17-5-3-6-17/h1-2,4,7,9,11,15,17-18,26H,3,5-6,8,10,12-14H2/t15-,18+/m0/s1
• InChIKey: VKFHBMFPPZOQNZ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]naphthalen-1-ol
• IUPAC传统名: 2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]naphthalen-1-ol
• 别名: 2-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-naphthol

理论计算性质

JChem

• Acid pKa: 7.784123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4733787
• LogD (pH = 7.4): 3.3268633
• Log P: 3.4756145
• 摩尔折射率: 107.5038 cm^3
• 极化性: 42.39251 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2