(3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 519648
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)C
• InChI: InChI=1S/C17H26N2O2/c1-13-3-4-14(2)15(9-13)10-18-11-16(17(20)12-18)19-5-7-21-8-6-19/h3-4,9,16-17,20H,5-8,10-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: WKKQYOKOHVESDC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,5-dimethylbenzyl)-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2067372
• LogD (pH = 7.4): 0.39145318
• Log P: 1.9995366
• 摩尔折射率: 85.4404 cm^3
• 极化性: 33.33737 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -0.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3