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

• ChemBase编号: 326474
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@]12([C@@H](CN(C1)c1ncccn1)CN(C2)C(=O)C/C=C/CC)C(=O)OC
• Canonical SMILES: CC/C=C/CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)OC
• InChI: InChI=1S/C18H24N4O3/c1-3-4-5-7-15(23)21-10-14-11-22(17-19-8-6-9-20-17)13-18(14,12-21)16(24)25-2/h4-6,8-9,14H,3,7,10-13H2,1-2H3/b5-4+/t14-,18-/m1/s1
• InChIKey: KNMXWGJJDCBRQQ-FHWYHTKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.136488
• LogD (pH = 7.4): 1.1385151
• Log P: 1.138541
• 摩尔折射率: 95.3533 cm^3
• 极化性: 35.768143 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.69
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6