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

• ChemBase编号: 570185
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CSc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CSc1ccncc1
• InChI: InChI=1S/C20H25N3OS/c1-15-4-6-16(7-5-15)18-12-23(13-19(18)22(2)3)20(24)14-25-17-8-10-21-11-9-17/h4-11,18-19H,12-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: XWYQYCSFYXKXGJ-RBUKOAKNSA-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(pyridin-4-ylthio)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.825499
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72799367
• LogD (pH = 7.4): 1.1157308
• Log P: 2.2842448
• 摩尔折射率: 104.6461 cm^3
• 极化性: 40.581387 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5