N-[(2S,4R,6R)-2-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl}-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase编号: 663270
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c2c3n(c(=O)c1)CCCc3ccc2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cc(=O)n2c3c1cccc3CCC2)C(C)C
• InChI: InChI=1S/C22H28N2O3/c1-13(2)19-10-16(23-14(3)25)11-20(27-19)18-12-21(26)24-9-5-7-15-6-4-8-17(18)22(15)24/h4,6,8,12-13,16,19-20H,5,7,9-11H2,1-3H3,(H,23,25)/t16-,19-,20+/m1/s1
• InChIKey: HVVNXPRPMJXKIK-AHRSYUTCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-isopropyl-6-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-4-yl}oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-isopropyl-6-(5-oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-7-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.638828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0012767
• LogD (pH = 7.4): 2.0012772
• Log P: 2.0012772
• 摩尔折射率: 105.0238 cm^3
• 极化性: 40.528618 Å^3
• 极化表面积: 58.64 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: 1.23
• LOG S: -2.94
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3