5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 696409
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C17H26N6O/c1-12-15(16(24)23-10-13-7-18-8-14(13)11-23)9-19-17(20-12)22-5-3-21(2)4-6-22/h9,13-14,18H,3-8,10-11H2,1-2H3/t13-,14+
• InChIKey: SVQCBSNVEYDALP-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: (3aR*,6aS*)-2-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.607062
• LogD (pH = 7.4): -4.0256076
• Log P: -0.69717747
• 摩尔折射率: 94.9251 cm^3
• 极化性: 35.41414 Å^3
• 极化表面积: 64.6 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.7
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2