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

• ChemBase编号: 823488
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)C(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C19H22N2O2/c1-20-10-13-6-8-15(20)12-21(11-13)19(23)17-9-7-14-4-2-3-5-16(14)18(17)22/h2-5,7,9,13,15,22H,6,8,10-12H2,1H3/t13-,15-/m0/s1
• InChIKey: FBTYEMGUMWACBU-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.555749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42500526
• LogD (pH = 7.4): 2.027547
• Log P: 2.198526
• 摩尔折射率: 91.2324 cm^3
• 极化性: 36.092693 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1