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

• ChemBase编号: 609479
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CSc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C21H26N2OS/c1-16-9-11-17(12-10-16)19-13-23(14-20(19)22(2)3)21(24)15-25-18-7-5-4-6-8-18/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: HFYKIQNWIYKKKD-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.825565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.591617
• LogD (pH = 7.4): 2.334892
• Log P: 3.5019171
• 摩尔折射率: 106.803 cm^3
• 极化性: 41.49944 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5