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

• ChemBase编号: 592170
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1nnc(s1)C(C)C
• InChI: InChI=1S/C16H28N4O2S/c1-11(2)15-17-18-16(23-15)20-8-12(13(9-20)10-21)7-19-5-3-14(22)4-6-19/h11-14,21-22H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: JQOCYRYSLMRPBF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5055923
• LogD (pH = 7.4): -0.7397835
• Log P: 0.27947807
• 摩尔折射率: 94.5283 cm^3
• 极化性: 35.425007 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: 0.04
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5