(2S)-2-amino-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 399029
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C2CCN(C(=O)[C@H](Cc3ccc(cc3)O)N)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H31N3O3/c1-14-12-23(13-15(2)26-14)17-7-9-22(10-8-17)20(25)19(21)11-16-3-5-18(24)6-4-16/h3-6,14-15,17,19,24H,7-13,21H2,1-2H3/t14-,15+,19-/m0/s1
• InChIKey: WSVCERGDCWZOPD-KHYOSLBOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-((2S)-2-amino-3-{4-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-3-oxopropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.53221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8390796
• LogD (pH = 7.4): -0.3827474
• Log P: 0.8523488
• 摩尔折射率: 102.076 cm^3
• 极化性: 40.20908 Å^3
• 极化表面积: 79.03 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: 2
• Log P: 1.41
• LOG S: -2.46
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4