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

• ChemBase编号: 848509
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: N1(C(=O)c2ncsc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cscn1
• InChI: InChI=1S/C12H19N3O2S/c1-14(2)3-9-4-15(5-10(9)6-16)12(17)11-7-18-8-13-11/h7-10,16H,3-6H2,1-2H3/t9-,10-/m1/s1
• InChIKey: GJQPRYKIVPODBP-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(1,3-thiazol-4-ylcarbonyl)pyrrolidin-3-yl]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): -3.923316
• LogD (pH = 7.4): -2.4405766
• Log P: -0.6298728
• 摩尔折射率: 71.637 cm^3
• 极化性: 27.155676 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -1.44
• LOG S: -1.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4