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

• ChemBase编号: 672400
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H23N3O2S/c1-10-15-13(9-20-10)4-14(19)17-6-11(5-16(2)3)12(7-17)8-18/h9,11-12,18H,4-8H2,1-3H3/t11-,12-/m1/s1
• InChIKey: AAWRXGVBDUVRDH-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.821446
• LogD (pH = 7.4): -2.3373713
• Log P: -0.5266427
• 摩尔折射率: 80.1291 cm^3
• 极化性: 30.934294 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: -0.72
• LOG S: -2.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5