N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 737484
• 分子式: C17H21N5O2S2
• 平均质量: 391.51094
• 单一同位素质量: 391.11366694
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCSc1sc(nn1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H21N5O2S2/c1-12-20-21-17(26-12)25-8-4-7-19-16(24)13-9-15(23)22(10-13)11-14-5-2-3-6-18-14/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,24)
• InChIKey: CGRPYFHFRUTPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.759169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.021483382
• LogD (pH = 7.4): -0.0040222066
• Log P: -0.0037946224
• 摩尔折射率: 102.9006 cm^3
• 极化性: 39.107586 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.13
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 8