2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,6-bis(propan-2-yl)phenol

• ChemBase编号: 765199
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1c(c(cc(c1)C(C)C)C(C)C)O)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cc(cc(c1O)C(C)C)C(C)C)C
• InChI: InChI=1S/C21H32N2O2/c1-12(2)14-7-15(13(3)4)20(24)16(8-14)21(25)23-10-18-17(9-22(5)6)19(18)11-23/h7-8,12-13,17-19,24H,9-11H2,1-6H3/t17-,18-,19+
• InChIKey: JBGPWDNMBWDJHB-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,6-bis(propan-2-yl)phenol
• IUPAC传统名: 2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,6-diisopropylphenol
• 别名: 2-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)-4,6-diisopropylphenol

理论计算性质

JChem

• Acid pKa: 8.858704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59690964
• LogD (pH = 7.4): 1.9001718
• Log P: 3.0704124
• 摩尔折射率: 103.5004 cm^3
• 极化性: 39.46068 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5