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

• ChemBase编号: 743784
• 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)C1CCCC1)CN(C2)Cc1cnc(nc1)OC)C(=O)O
• Canonical SMILES: COc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-25-17-19-6-13(7-20-17)8-21-9-14-10-22(15-4-2-3-5-15)12-18(14,11-21)16(23)24/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: WCNUNFRUUPURPZ-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.167613
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8119113
• LogD (pH = 7.4): -1.6826189
• Log P: -1.6096071
• 摩尔折射率: 93.757 cm^3
• 极化性: 36.406353 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: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -4.08
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5