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

• ChemBase编号: 822422
• 分子式: C14H22N4OS2
• 平均质量: 326.48068
• 单一同位素质量: 326.12350334
• SMILES: s1c(nnc1C)SCC(=O)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)CSc1nnc(s1)C
• InChI: InChI=1S/C14H22N4OS2/c1-11-15-16-14(21-11)20-10-13(19)18-8-4-5-12(18)9-17-6-2-3-7-17/h12H,2-10H2,1H3/t12-/m0/s1
• InChIKey: QGALKGLPFHMJCO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-methyl-5-({2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl}thio)-1,3,4-thiadiazole

理论计算性质

JChem

• Acid pKa: 18.711754
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1124427
• LogD (pH = 7.4): -0.39448953
• Log P: 0.88088924
• 摩尔折射率: 88.6812 cm^3
• 极化性: 33.653084 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: 0.91
• LOG S: -2.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5