(1R,5S,6R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase编号: 357329
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-12(2)6-7-24-16-5-4-13(8-17(16)23-3)9-20-10-14-15(11-20)18(14)19(21)22/h4-6,8,14-15,18H,7,9-11H2,1-3H3,(H,21,22)/t14-,15+,18+
• InChIKey: YZDCQNAMJFROKY-HWWDLCQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC传统名: (1R,5S,6R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• 别名: (1R*,5S*,6r)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.390348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32099575
• LogD (pH = 7.4): -0.33922437
• Log P: -0.31968722
• 摩尔折射率: 92.9662 cm^3
• 极化性: 35.959423 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.95
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7