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

• ChemBase编号: 439340
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C18H28N2O3S/c1-24-13-16-5-6-17(23-16)18(22)20-10-14(15(11-20)12-21)9-19-7-3-2-4-8-19/h5-6,14-15,21H,2-4,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: MHPHJBXCCUPBFR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{5-[(methylthio)methyl]-2-furoyl}-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4212775
• LogD (pH = 7.4): -0.9370894
• Log P: 0.8712194
• 摩尔折射率: 98.8605 cm^3
• 极化性: 37.733997 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6