N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 736348
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N12[C@@H](C[C@@H](C1)NC(=O)CCc1nc3c(nc1O)cccc3)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H25N5O2/c1-23-8-9-24-11-13(10-14(24)12-23)20-18(25)7-6-17-19(26)22-16-5-3-2-4-15(16)21-17/h2-5,13-14H,6-12H2,1H3,(H,20,25)(H,22,26)/t13-,14-/m0/s1
• InChIKey: NSMORAAWNYQFMJ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.050867
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2366965
• LogD (pH = 7.4): -0.5517332
• Log P: 0.83667
• 摩尔折射率: 98.2545 cm^3
• 极化性: 39.72211 Å^3
• 极化表面积: 81.59 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: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4