1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 443509
• 分子式: C13H21N3O2S2
• 平均质量: 315.45474
• 单一同位素质量: 315.10751893
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CSc1nc(cs1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CSc1scc(n1)C)N(C)C
• InChI: InChI=1S/C13H21N3O2S2/c1-9-7-19-13(14-9)20-8-12(18)16-5-10(15(2)3)4-11(16)6-17/h7,10-11,17H,4-6,8H2,1-3H3/t10-,11+/m1/s1
• InChIKey: BITXNVXDEZSSLV-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: ((2S,4R)-4-(dimethylamino)-1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.091447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6557052
• LogD (pH = 7.4): -0.9043677
• Log P: 0.21944629
• 摩尔折射率: 82.4861 cm^3
• 极化性: 32.182823 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.28
• LOG S: -2.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5