1-{6-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 319877
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(c2cc(N3CCC(CC3)O)ncn2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H25N5O/c1-19-5-2-12-9-21(10-14(12)19)16-8-15(17-11-18-16)20-6-3-13(22)4-7-20/h8,11-14,22H,2-7,9-10H2,1H3/t12-,14+/m0/s1
• InChIKey: GDDSNQXXPCRUMX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.061065
• LogD (pH = 7.4): -0.63208973
• Log P: 0.7454349
• 摩尔折射率: 89.2013 cm^3
• 极化性: 32.873825 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -0.64
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 2