3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 350418
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H28N4O3/c1-23-18-7-3-2-6-17(18)22-19(20(23)27)21(28)25-12-15(10-16(13-25)14-26)11-24-8-4-5-9-24/h2-3,6-7,15-16,26H,4-5,8-14H2,1H3/t15-,16-/m1/s1
• InChIKey: ZSMYWPAPARYMBA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8050597
• LogD (pH = 7.4): -1.5786415
• Log P: 0.597637
• 摩尔折射率: 109.4938 cm^3
• 极化性: 41.03485 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.82
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4