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

• ChemBase编号: 730054
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C15H19ClN2O4/c16-10-7-14-13(21-3-4-22-14)5-9(10)6-15(20)18-2-1-11(17)12(19)8-18/h5,7,11-12,19H,1-4,6,8,17H2/t11-,12-/m1/s1
• InChIKey: KQABNVYIMRFRMW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
• 别名: (3R*,4R*)-4-amino-1-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.2200365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0889432
• LogD (pH = 7.4): -2.0806594
• Log P: -0.11053606
• 摩尔折射率: 81.2223 cm^3
• 极化性: 32.099274 Å^3
• 极化表面积: 85.02 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.05
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 2