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

• ChemBase编号: 674007
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H28N4O2S/c24-12-14-3-5-22(6-4-14)9-16-10-23(11-17(16)13-25)8-15-1-2-18-19(7-15)21-26-20-18/h1-2,7,14,16-17,24-25H,3-6,8-13H2/t16-,17-/m1/s1
• InChIKey: ZSEYUDBUYDNPGX-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1409645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8849812
• LogD (pH = 7.4): -1.4887686
• Log P: 0.89117783
• 摩尔折射率: 105.4962 cm^3
• 极化性: 41.562 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.42
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6