2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-methylphenol

• ChemBase编号: 771621
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)O
• InChI: InChI=1S/C20H28N2O2/c1-14-5-8-19(23)18(9-14)20(24)22-12-16-6-7-17(13-22)21(11-16)10-15-3-2-4-15/h5,8-9,15-17,23H,2-4,6-7,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: SITIAKPKDCBXCB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-methylphenol
• IUPAC传统名: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4-methylphenol
• 别名: 2-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.342187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5261527
• LogD (pH = 7.4): 2.033442
• Log P: 2.8115187
• 摩尔折射率: 96.3664 cm^3
• 极化性: 36.967667 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3