(3R,4R)-4-ethyl-1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol

• ChemBase编号: 480659
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2oc(Cn3ccc4c3cccc4)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(o1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H24N2O4/c1-2-21(26)10-12-23(14-19(21)24)20(25)18-8-7-16(27-18)13-22-11-9-15-5-3-4-6-17(15)22/h3-9,11,19,24,26H,2,10,12-14H2,1H3/t19-,21-/m1/s1
• InChIKey: RQIUQKYKKUZCQT-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[5-(indol-1-ylmethyl)furan-2-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[5-(1H-indol-1-ylmethyl)-2-furoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7292612
• LogD (pH = 7.4): 1.7292607
• Log P: 1.7292612
• 摩尔折射率: 101.7776 cm^3
• 极化性: 39.988914 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4