(3aS,6aS)-2-cyclopentyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 586672
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@@]12([C@H](CN(C1)c1cc(ncn1)COC)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-25-9-14-6-16(20-12-19-14)22-8-13-7-21(15-4-2-3-5-15)10-18(13,11-22)17(23)24/h6,12-13,15H,2-5,7-11H2,1H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: BOJIVCIIZQHJKA-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclopentyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclopentyl-5-[6-(methoxymethyl)pyrimidin-4-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8369887
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4209384
• LogD (pH = 7.4): -1.4099945
• Log P: -1.4100397
• 摩尔折射率: 94.5921 cm^3
• 极化性: 36.032104 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.51
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5