2-[(2-methoxyethyl)(methyl)amino]-N-[(3R,4S)-4-(propan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 659596
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: N1(c2nccs2)C[C@@H]([C@H](C1)NC(=O)CN(CCOC)C)C(C)C
• Canonical SMILES: COCCN(CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nccs1)C
• InChI: InChI=1S/C16H28N4O2S/c1-12(2)13-9-20(16-17-5-8-23-16)10-14(13)18-15(21)11-19(3)6-7-22-4/h5,8,12-14H,6-7,9-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: PJBNRMYVDMGGBI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-N-[(3R,4S)-4-(propan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• 别名: N~1~-[(3R*,4S*)-4-isopropyl-1-(1,3-thiazol-2-yl)-3-pyrrolidinyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.247818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22825766
• LogD (pH = 7.4): 1.2474598
• Log P: 1.4498314
• 摩尔折射率: 93.167 cm^3
• 极化性: 35.901222 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.09
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8