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

• ChemBase编号: 509679
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(nns1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1snnc1C
• InChI: InChI=1S/C15H24N4O2S/c1-11-14(22-17-16-11)15(21)19-8-12(13(9-19)10-20)7-18-5-3-2-4-6-18/h12-13,20H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: VITGCLZWCAKGIT-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]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): -3.2518973
• LogD (pH = 7.4): -1.7497439
• Log P: 0.028397458
• 摩尔折射率: 87.6162 cm^3
• 极化性: 32.878414 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: -0.31
• LOG S: -2.61
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4