methyl (2R,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 428116
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c2OC(Cc2ccc1)(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C18H25NO4/c1-18(2)10-12-5-4-6-13(16(12)23-18)11-19-8-7-14(20)9-15(19)17(21)22-3/h4-6,14-15,20H,7-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: XNGMHMDRIZUICN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1411697
• LogD (pH = 7.4): 1.6359696
• Log P: 1.6479048
• 摩尔折射率: 87.7538 cm^3
• 极化性: 34.480328 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.34
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4