2-{4-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 578965
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: [C@@]12(C(=O)N3CCN(c4nc(cc(n4)C)C)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H28N6O/c1-13-8-14(2)21-17(20-13)24-6-4-23(5-7-24)16(25)18-11-19-9-15(18)10-22(3)12-18/h8,15,19H,4-7,9-12H2,1-3H3/t15-,18-/m1/s1
• InChIKey: QDKGKIJHNNYWEB-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• 别名: (3aR*,6aR*)-3a-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-2-methyloctahydropyrrolo[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): -6.21039
• LogD (pH = 7.4): -4.080618
• Log P: -0.53934604
• 摩尔折射率: 98.3205 cm^3
• 极化性: 37.386547 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: 0.97
• LOG S: -2.54
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2