7-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 466524
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H28N4O3/c25-13-15-7-14(10-23-5-1-2-6-23)11-24(12-15)20(27)16-3-4-17-18(8-16)22-19(26)9-21-17/h3-4,8,14-15,21,25H,1-2,5-7,9-13H2,(H,22,26)/t14-,15-/m1/s1
• InChIKey: SNPCIHKGYRXQLC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8100176
• LogD (pH = 7.4): -2.5657587
• Log P: -0.41233224
• 摩尔折射率: 107.4403 cm^3
• 极化性: 39.416756 Å^3
• 极化表面积: 84.91 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: 4
• 质子供体: 3
• Log P: -0.64
• LOG S: -3.29
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 4