3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 737904
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nccc3)N)C2)CC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2[C@@H](C1)N(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N4O2/c22-21-17(2-1-6-23-21)13-24-12-16-5-7-25(18(16)14-24)11-15-3-4-19-20(10-15)27-9-8-26-19/h1-4,6,10,16,18H,5,7-9,11-14H2,(H2,22,23)/t16-,18+/m0/s1
• InChIKey: SESUKNLPFQPAIM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}pyridin-2-amine
• 别名: 3-{[(3aS,6aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6771328
• LogD (pH = 7.4): 0.1490024
• Log P: 1.6727444
• 摩尔折射率: 106.2982 cm^3
• 极化性: 40.79293 Å^3
• 极化表面积: 63.85 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: 0.94
• LOG S: -1.67
• 极化表面积: 63.85 Å^2
• 可自由旋转的化学键: 4