1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 748650
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CSc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-22(2)20-14-23(21(24)15-26-18-7-5-4-6-8-18)13-19(20)16-9-11-17(25-3)12-10-16/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: GJXWXUUFAYCBLV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(phenylthio)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.825565
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.046982486
• LogD (pH = 7.4): 1.7037517
• Log P: 2.8308246
• 摩尔折射率: 108.225 cm^3
• 极化性: 42.231747 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6