methyl (3aS,6aS)-2-(6-methylpyridine-2-carbonyl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 342752
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1nc(ccc1)C)CN(C2)c1ncccn1)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncccn1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-13-5-3-6-15(22-13)16(25)23-9-14-10-24(18-20-7-4-8-21-18)12-19(14,11-23)17(26)27-2/h3-8,14H,9-12H2,1-2H3/t14-,19-/m1/s1
• InChIKey: FWSQLXJAFLOXOM-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aS,6aS)-2-(6-methylpyridine-2-carbonyl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC传统名: methyl (3aS,6aS)-2-(6-methylpyridine-2-carbonyl)-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
• 别名: methyl (3aS*,6aS*)-2-[(6-methylpyridin-2-yl)carbonyl]-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.61780316
• LogD (pH = 7.4): 0.6199164
• Log P: 0.6199434
• 摩尔折射率: 98.5399 cm^3
• 极化性: 37.07585 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4