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

• ChemBase编号: 523482
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: [C@H]1([C@H](CN(C1)Cc1sc(cc1)C1CCCC1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C18H28N2O2S/c21-17-13-19(12-16(17)20-7-9-22-10-8-20)11-15-5-6-18(23-15)14-3-1-2-4-14/h5-6,14,16-17,21H,1-4,7-13H2/t16-,17-/m0/s1
• InChIKey: HBCRLYRUVBGIPM-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28531277
• LogD (pH = 7.4): 1.4421856
• Log P: 2.6884353
• 摩尔折射率: 93.6996 cm^3
• 极化性: 36.85942 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -1.81
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4