1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 411663
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H27N5OS/c1-5-17-20-19(22-21-17)26-12-18(25)24-10-15(16(11-24)23(3)4)14-8-6-13(2)7-9-14/h6-9,15-16H,5,10-12H2,1-4H3,(H,20,21,22)/t15-,16+/m0/s1
• InChIKey: ZMEGDEGEVNGNPW-JKSUJKDBSA-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-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (3S*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 8.067239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16537143
• LogD (pH = 7.4): 1.8859056
• Log P: 2.2727716
• 摩尔折射率: 108.3891 cm^3
• 极化性: 41.024582 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.14
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6