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

• ChemBase编号: 692481
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: [C@]12(C(=O)N(Cc3cnc(nc3)NC)C)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1)C
• InChI: InChI=1S/C19H30N6O/c1-20-18-22-7-14(8-23-18)10-24(2)17(26)19-12-21-9-15(19)11-25(13-19)16-5-3-4-6-16/h7-8,15-16,21H,3-6,9-13H2,1-2H3,(H,20,22,23)/t15-,19-/m1/s1
• InChIKey: ZKSXDQDGLYEYRL-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-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: 16.555782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.441314
• LogD (pH = 7.4): -4.800654
• Log P: 0.011626944
• 摩尔折射率: 103.8085 cm^3
• 极化性: 39.37672 Å^3
• 极化表面积: 73.39 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: 2.14
• LOG S: -3.64
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5