N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 316760
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H24N2O5/c1-11-15-5-4-14(25-3)7-17(15)26-19(24)16(11)8-18(23)20-12-6-13(10-22)21(2)9-12/h4-5,7,12-13,22H,6,8-10H2,1-3H3,(H,20,23)/t12-,13+/m1/s1
• InChIKey: LHJCLZWIWFIFPI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.4945345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3465936
• LogD (pH = 7.4): -0.57548213
• Log P: 0.19820525
• 摩尔折射率: 96.1844 cm^3
• 极化性: 37.44556 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.38
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5