N-[(3S,4R)-4-(4-methylphenyl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 792743
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-4-5-16-18(26-22-21-16)19(25)23-10-15(17(11-23)20-13(3)24)14-8-6-12(2)7-9-14/h6-9,15,17H,4-5,10-11H2,1-3H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: XNRKQQRFEHSQFS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.964886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3655033
• LogD (pH = 7.4): 2.3655035
• Log P: 2.3655035
• 摩尔折射率: 102.3441 cm^3
• 极化性: 38.47123 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5