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

• ChemBase编号: 567905
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c2c(ccc1O)cccc2
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C19H22N2O2/c1-20-10-13-6-8-15(12-20)21(11-13)19(23)18-16-5-3-2-4-14(16)7-9-17(18)22/h2-5,7,9,13,15,22H,6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: IILVVIWQHLXDJD-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 91.2324 cm^3
• 极化性: 36.0918 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
• Acid pKa: 7.7525053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29331678
• LogD (pH = 7.4): 1.9493113
• Log P: 2.2115068