[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 727502
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)scnn1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nncs1
• InChI: InChI=1S/C13H22N4OS/c18-9-12-8-17(13-15-14-10-19-13)7-11(12)6-16-4-2-1-3-5-16/h10-12,18H,1-9H2/t11-,12-/m1/s1
• InChIKey: WDBOHGZCFIASOQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6325111
• LogD (pH = 7.4): -0.9519712
• Log P: 0.44519776
• 摩尔折射率: 79.3039 cm^3
• 极化性: 29.350744 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -0.14
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4