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

• ChemBase编号: 374525
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)OC)nc(cs1)CO
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1scc(n1)CO
• InChI: InChI=1S/C17H21N3O3S/c1-11(22)18-16-8-20(17-19-13(9-21)10-24-17)7-15(16)12-3-5-14(23-2)6-4-12/h3-6,10,15-16,21H,7-9H2,1-2H3,(H,18,22)/t15-,16+/m0/s1
• InChIKey: CNDFWLVFPVHAJI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.956491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1637686
• LogD (pH = 7.4): 1.1639727
• Log P: 1.1639755
• 摩尔折射率: 92.3968 cm^3
• 极化性: 35.376465 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.15
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5