2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 559330
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c(nns1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1snnc1C)CC
• InChI: InChI=1S/C14H24N4O3S/c1-3-17(4-5-19)6-11-7-18(8-12(11)9-20)14(21)13-10(2)15-16-22-13/h11-12,19-20H,3-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: NOIFUAGUEXZWLH-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4717646
• LogD (pH = 7.4): -3.027152
• Log P: -1.1552627
• 摩尔折射率: 86.5151 cm^3
• 极化性: 32.429203 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.68
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7