(3R,4R)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 468054
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cccc4)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-2-22(27)10-11-23(15-20(22)25)21(26)16-8-5-9-19(12-16)24-13-17-6-3-4-7-18(17)14-24/h3-9,12,20,25,27H,2,10-11,13-15H2,1H3/t20-,22-/m1/s1
• InChIKey: PKELQUNBOSILSJ-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[3-(1,3-dihydroisoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[3-(1,3-dihydro-2H-isoindol-2-yl)benzoyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2858431
• LogD (pH = 7.4): 2.285846
• Log P: 2.2858465
• 摩尔折射率: 106.5092 cm^3
• 极化性: 40.2399 Å^3
• 极化表面积: 64.01 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3