N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 520621
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3n(ccn3)C)C2)C(=O)NCC)c(nns1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1C)NC(=O)c1snnc1C
• InChI: InChI=1S/C16H23N7O2S/c1-4-17-15(24)12-7-11(19-16(25)14-10(2)20-21-26-14)8-23(12)9-13-18-5-6-22(13)3/h5-6,11-12H,4,7-9H2,1-3H3,(H,17,24)(H,19,25)/t11-,12-/m0/s1
• InChIKey: KQWJFXWXSMBLIR-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 98.3809 cm^3
• 极化性: 36.896694 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.621768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3279775
• LogD (pH = 7.4): -0.7853232
• Log P: -0.7667176

Provided by Chembridge

• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.62