(3aR,6aR)-2-cyclopropanecarbonyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 315977
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: [C@]12(C(=O)N(Cc3cnc(nc3)NC)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C18H26N6O2/c1-19-17-21-5-12(6-22-17)8-23(2)16(26)18-10-20-7-14(18)9-24(11-18)15(25)13-3-4-13/h5-6,13-14,20H,3-4,7-11H2,1-2H3,(H,19,21,22)/t14-,18-/m1/s1
• InChIKey: NTLLVMMJRKMDNR-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555777
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5714273
• LogD (pH = 7.4): -4.1643934
• Log P: -1.3363844
• 摩尔折射率: 99.0657 cm^3
• 极化性: 37.252075 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5