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

• ChemBase编号: 533885
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)CSc1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CSc1ccccc1
• InChI: InChI=1S/C17H26N2OS/c1-4-8-14-11-19(12-16(14)18(2)3)17(20)13-21-15-9-6-5-7-10-15/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3/t14-,16-/m1/s1
• InChIKey: OCSJCAFYPWBRHU-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.82907
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.48280168
• LogD (pH = 7.4): 1.0851156
• Log P: 2.7438293
• 摩尔折射率: 90.8688 cm^3
• 极化性: 35.648327 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.1
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6