(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 777752
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H23NO4/c1-2-17(21)7-8-18(11-15(17)19)16(20)13-5-6-14-12(10-13)4-3-9-22-14/h5-6,10,15,19,21H,2-4,7-9,11H2,1H3/t15-,17-/m1/s1
• InChIKey: IZKZEJIKKQXNMV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-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): 1.0288879
• LogD (pH = 7.4): 1.0288876
• Log P: 1.0288881
• 摩尔折射率: 83.2872 cm^3
• 极化性: 31.980587 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.79
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2