N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(isoquinolin-5-yl)oxan-4-yl]acetamide

• ChemBase编号: 708989
• 分子式: C22H21ClN2O2
• 平均质量: 380.86734
• 单一同位素质量: 380.1291556
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)c1ccc(cc1)Cl)c1c2c(cncc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc2c1ccnc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN2O2/c1-14(26)25-18-11-21(15-5-7-17(23)8-6-15)27-22(12-18)20-4-2-3-16-13-24-10-9-19(16)20/h2-10,13,18,21-22H,11-12H2,1H3,(H,25,26)/t18-,21-,22+/m1/s1
• InChIKey: FNDPKBQJLLIPTG-QIJUGHKUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(isoquinolin-5-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(isoquinolin-5-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-(4-chlorophenyl)-6-isoquinolin-5-yltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.927234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0137222
• LogD (pH = 7.4): 3.09769
• Log P: 3.0989032
• 摩尔折射率: 105.5018 cm^3
• 极化性: 42.448654 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 2.06
• LOG S: -3.74
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3