N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 702272
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3ncsc3)C2)C(=O)NCC)c(ncs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncsc1)NC(=O)c1scnc1C
• InChI: InChI=1S/C16H21N5O2S2/c1-3-17-15(22)13-4-11(5-21(13)6-12-7-24-8-19-12)20-16(23)14-10(2)18-9-25-14/h7-9,11,13H,3-6H2,1-2H3,(H,17,22)(H,20,23)/t11-,13-/m0/s1
• InChIKey: PUWQBCRNWPACON-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18027973
• LogD (pH = 7.4): -0.1353743
• Log P: -0.13477027
• 摩尔折射率: 96.799 cm^3
• 极化性: 36.93707 Å^3
• 极化表面积: 87.22 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: -1.56
• LOG S: -1.95
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6