(3S,4S)-4-(morpholin-4-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 445344
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)c2scc3c2CCCC3)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C17H24N2O3S/c20-15-10-19(9-14(15)18-5-7-22-8-6-18)17(21)16-13-4-2-1-3-12(13)11-23-16/h11,14-15,20H,1-10H2/t14-,15-/m0/s1
• InChIKey: LVFFTBHWSYBAOG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3121127
• LogD (pH = 7.4): 1.6867714
• Log P: 1.6944251
• 摩尔折射率: 90.0592 cm^3
• 极化性: 34.46084 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2