[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 495221
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c(nc(s1)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C15H25N3O2S/c1-5-13-14(21-10(2)16-13)15(20)18-7-11(6-17(3)4)12(8-18)9-19/h11-12,19H,5-9H2,1-4H3/t11-,12-/m1/s1
• InChIKey: IGAJXIVAMXEWDH-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2218328
• LogD (pH = 7.4): -1.7390177
• Log P: 0.071687065
• 摩尔折射率: 85.4522 cm^3
• 极化性: 32.496544 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: -0.73
• LOG S: -2.16
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5