(3aR,6aR)-2-[(2-aminopyrimidin-5-yl)methyl]-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 344390
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cnc(nc1)N)C(=O)O
• Canonical SMILES: Nc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C17H25N5O2/c18-16-19-5-12(6-20-16)7-21-8-13-9-22(14-3-1-2-4-14)11-17(13,10-21)15(23)24/h5-6,13-14H,1-4,7-11H2,(H,23,24)(H2,18,19,20)/t13-,17-/m1/s1
• InChIKey: KBFHOKWFUCRXBK-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4053473
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7207923
• LogD (pH = 7.4): -2.40504
• Log P: -2.282446
• 摩尔折射率: 91.9942 cm^3
• 极化性: 35.014164 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.63
• LOG S: -3.15
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4