(3R)-4-{[2-(propan-2-yloxy)naphthalen-1-yl]methyl}morpholine-3-carboxylic acid

• ChemBase编号: 466626
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1([C@@H](C(=O)O)COCC1)Cc1c(OC(C)C)ccc2c1cccc2
• Canonical SMILES: CC(Oc1ccc2c(c1CN1CCOC[C@@H]1C(=O)O)cccc2)C
• InChI: InChI=1S/C19H23NO4/c1-13(2)24-18-8-7-14-5-3-4-6-15(14)16(18)11-20-9-10-23-12-17(20)19(21)22/h3-8,13,17H,9-12H2,1-2H3,(H,21,22)/t17-/m1/s1
• InChIKey: OGPWLYICEXRDGU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-4-{[2-(propan-2-yloxy)naphthalen-1-yl]methyl}morpholine-3-carboxylic acid
• IUPAC传统名: (3R)-4-[(2-isopropoxynaphthalen-1-yl)methyl]morpholine-3-carboxylic acid
• 别名: (3R)-4-[(2-isopropoxy-1-naphthyl)methyl]morpholine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2463207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2731391
• LogD (pH = 7.4): -0.011046633
• Log P: 1.3785886
• 摩尔折射率: 91.5859 cm^3
• 极化性: 37.075825 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.24
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5