N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 433883
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1(O)CNCC1
• InChI: InChI=1S/C13H21N3O2S/c1-8(2)12-16-9(3)10(19-12)11(17)15-7-13(18)4-5-14-6-13/h8,14,18H,4-7H2,1-3H3,(H,15,17)
• InChIKey: CGXZASHNMOFIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.608969
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0791721
• LogD (pH = 7.4): -2.6721559
• Log P: 0.15421656
• 摩尔折射率: 74.7321 cm^3
• 极化性: 28.832027 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.65
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4