[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(piperidine-1-sulfonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 314091
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN1CCCCC1)N1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H31N3O3S/c20-14-16-13-19(23(21,22)18-9-5-2-6-10-18)12-15(16)11-17-7-3-1-4-8-17/h15-16,20H,1-14H2/t15-,16-/m1/s1
• InChIKey: AXGBLTRCROTFDP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(piperidine-1-sulfonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(piperidine-1-sulfonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(1-piperidinylmethyl)-1-(1-piperidinylsulfonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.415618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3012786
• LogD (pH = 7.4): -1.5718741
• Log P: -0.34162152
• 摩尔折射率: 92.5832 cm^3
• 极化性: 37.015408 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.78
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3