N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 328470
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nc(sc1)NC)C(=O)N[C@H]1C[C@H](N(Cc2occc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccco1)NC(=O)c1csc(n1)NC
• InChI: InChI=1S/C17H23N5O3S/c1-3-19-16(24)14-7-11(8-22(14)9-12-5-4-6-25-12)20-15(23)13-10-26-17(18-2)21-13/h4-6,10-11,14H,3,7-9H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)/t11-,14-/m0/s1
• InChIKey: LKVYHINJKHXLJG-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: (4S)-N-ethyl-1-(2-furylmethyl)-4-({[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.312315
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18031907
• LogD (pH = 7.4): 0.44599822
• Log P: 0.46428058
• 摩尔折射率: 99.4232 cm^3
• 极化性: 37.222855 Å^3
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.46
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 7