3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 690982
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C19H24N2O2/c1-12-9-21(10-13(2)23-12)11-17-7-16-6-14-4-3-5-15(14)8-18(16)20-19(17)22/h6-8,12-13H,3-5,9-11H2,1-2H3,(H,20,22)/t12-,13+
• InChIKey: YXWGGJUTFCWZCH-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3045166
• LogD (pH = 7.4): 2.8155386
• Log P: 3.0430033
• 摩尔折射率: 93.9311 cm^3
• 极化性: 35.170418 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.26
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2