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

• ChemBase编号: 863678
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c24-13-16-12-23(11-15(16)10-22-8-6-17(25)7-9-22)19-21-20-18(26-19)14-4-2-1-3-5-14/h1-5,15-17,24-25H,6-13H2/t15-,16-/m1/s1
• InChIKey: VZCOHKDBHPJEDR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-phenyl-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): -1.8200698
• LogD (pH = 7.4): -0.051382944
• Log P: 0.93766147
• 摩尔折射率: 115.9878 cm^3
• 极化性: 40.219486 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: 0.47
• LOG S: -1.32
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5