N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 441093
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncsc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1ncsc1
• InChI: InChI=1S/C17H22N6O2S/c1-2-19-17(25)14-6-12(22-16(24)13-9-26-10-21-13)8-23(14)7-11-4-3-5-20-15(11)18/h3-5,9-10,12,14H,2,6-8H2,1H3,(H2,18,20)(H,19,25)(H,22,24)/t12-,14+/m1/s1
• InChIKey: YDYVYOYQMSGDRH-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-[(1,3-thiazol-4-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.3031435
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9219795
• LogD (pH = 7.4): -0.22263944
• Log P: -0.20513506
• 摩尔折射率: 100.2222 cm^3
• 极化性: 37.589924 Å^3
• 极化表面积: 113.24 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: 5
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.47
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 6