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

• ChemBase编号: 853387
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c(nns1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1snnc1C
• InChI: InChI=1S/C12H20N4O2S/c1-8-11(19-14-13-8)12(18)16-5-9(4-15(2)3)10(6-16)7-17/h9-10,17H,4-7H2,1-3H3/t9-,10-/m1/s1
• InChIKey: ITVMQEZTOVFZPM-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1154118
• LogD (pH = 7.4): -2.6326725
• Log P: -0.8219687
• 摩尔折射率: 75.4742 cm^3
• 极化性: 28.105024 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4