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

• ChemBase编号: 439137
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CSc1sc(nn1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C18H24N4OS2/c1-12-5-7-14(8-6-12)15-9-22(10-16(15)21(3)4)17(23)11-24-18-20-19-13(2)25-18/h5-8,15-16H,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: NTLIKIAXFNYWIM-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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 18.736195
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8260245
• LogD (pH = 7.4): 0.91725284
• Log P: 2.084278
• 摩尔折射率: 106.0482 cm^3
• 极化性: 40.18469 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5