[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 569159
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1nnc(s1)C(C)C
• InChI: InChI=1S/C17H30N4O2S/c1-12(2)16-18-19-17(24-16)21-8-14(15(9-21)11-23)7-20-5-3-13(10-22)4-6-20/h12-15,22-23H,3-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: FIUUWEADAGLMDR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.1405325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.261899
• LogD (pH = 7.4): -0.5471677
• Log P: 0.7400788
• 摩尔折射率: 99.3463 cm^3
• 极化性: 37.258705 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -0.63
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6