2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 610007
• 分子式: C17H22ClNO5
• 平均质量: 355.81328
• 单一同位素质量: 355.11865049
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C17H22ClNO5/c1-2-17(22)3-4-19(10-15(17)20)16(21)8-11-7-13-14(9-12(11)18)24-6-5-23-13/h7,9,15,20,22H,2-6,8,10H2,1H3/t15-,17-/m1/s1
• InChIKey: UEMWIXJBBYLHHE-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79944474
• LogD (pH = 7.4): 0.7994443
• Log P: 0.7994448
• 摩尔折射率: 88.727 cm^3
• 极化性: 34.89371 Å^3
• 极化表面积: 79.23 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: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 3