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

• ChemBase编号: 590072
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-26(24,25)18-7-5-15(6-8-18)19(23)21-12-16(17(13-21)14-22)11-20-9-3-2-4-10-20/h5-8,16-17,22H,2-4,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: YIVWAFRMJVBTAL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2994435
• LogD (pH = 7.4): -1.8532336
• Log P: 0.01615879
• 摩尔折射率: 102.9462 cm^3
• 极化性: 40.106518 Å^3
• 极化表面积: 77.92 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: 1
• Log P: -0.61
• LOG S: -2.76
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5