N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 528559
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2ncccc2)C(=O)NCC)c(nns1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccn1)NC(=O)c1snnc1C
• InChI: InChI=1S/C17H22N6O2S/c1-3-18-16(24)14-8-13(20-17(25)15-11(2)21-22-26-15)10-23(14)9-12-6-4-5-7-19-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,24)(H,20,25)/t13-,14+/m1/s1
• InChIKey: MIUVHHQNLBGETE-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.621747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15199327
• LogD (pH = 7.4): -0.08248695
• Log P: -0.08129064
• 摩尔折射率: 98.5233 cm^3
• 极化性: 37.376488 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.15
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6