2-({4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 451765
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C18H28N2O2S/c1-13(2)16-11-20(12-17(16)19(3)4)18(22)14-5-7-15(8-6-14)23-10-9-21/h5-8,13,16-17,21H,9-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: YGSZZZBEBCQHEA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.482791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.106159
• LogD (pH = 7.4): 0.45427147
• Log P: 2.1274257
• 摩尔折射率: 98.3359 cm^3
• 极化性: 37.877144 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6