4-[(3aS,6aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 314454
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2nc(nc(c2)C)N)C[C@H]2N(Cc3cc4c(OCO4)cc3)CC[C@H]2C1
• Canonical SMILES: Cc1cc(nc(n1)N)N1C[C@H]2[C@@H](C1)N(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N5O2/c1-12-6-18(22-19(20)21-12)24-9-14-4-5-23(15(14)10-24)8-13-2-3-16-17(7-13)26-11-25-16/h2-3,6-7,14-15H,4-5,8-11H2,1H3,(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: QKKRJLSJTYKFIA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[(3aS,6aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[(3aS,6aS)-1-(1,3-benzodioxol-5-ylmethyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4680076
• LogD (pH = 7.4): 0.4403535
• Log P: 2.0538108
• 摩尔折射率: 100.3523 cm^3
• 极化性: 37.60085 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.51
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 3