(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 654614
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H32N2O4/c1-16-14-23(11-8-21(16,25)17-6-12-26-13-7-17)20(24)19-5-4-18(27-19)15-22-9-2-3-10-22/h4-5,16-17,25H,2-3,6-15H2,1H3/t16-,21+/m1/s1
• InChIKey: DZRBHGHLWSOICO-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6279557
• LogD (pH = 7.4): 0.12194529
• Log P: 0.74161893
• 摩尔折射率: 104.6057 cm^3
• 极化性: 40.1684 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4