N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-2-propoxyacetamide

• ChemBase编号: 618967
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(N2C[C@@H]([C@H](C2)NC(=O)COCCC)C2CC2)nc(cs1)CO
• Canonical SMILES: CCCOCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1scc(n1)CO
• InChI: InChI=1S/C16H25N3O3S/c1-2-5-22-9-15(21)18-14-7-19(6-13(14)11-3-4-11)16-17-12(8-20)10-23-16/h10-11,13-14,20H,2-9H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: PVDVCTHGUVNKOH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-2-propoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-2-propoxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-pyrrolidinyl}-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.61722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1607058
• LogD (pH = 7.4): 1.1609106
• Log P: 1.1609135
• 摩尔折射率: 88.912 cm^3
• 极化性: 34.307514 Å^3
• 极化表面积: 74.69 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: 2
• Log P: -0.28
• LOG S: -2.75
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8