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

• ChemBase编号: 578383
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(c(nc(s1)C)C)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)c1sc(nc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-19-17(23)15-8-13(9-22(15)10-14-6-5-7-25-14)21-18(24)16-11(2)20-12(3)26-16/h5-7,13,15H,4,8-10H2,1-3H3,(H,19,23)(H,21,24)/t13-,15-/m0/s1
• InChIKey: RELGISASRKTMKN-ZFWWWQNUSA-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]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: (4S)-4-{[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]amino}-N-ethyl-1-(2-furylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.935977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18554473
• LogD (pH = 7.4): 0.2968437
• Log P: 0.3082764
• 摩尔折射率: 98.9444 cm^3
• 极化性: 37.74515 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 0.04
• LOG S: -3.29
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6