(3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 790964
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: [C@]12(CN(c3nc(ccn3)NCC)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C15H23N5O2/c1-3-16-12-4-6-17-14(18-12)20-8-11-5-7-19(2)9-15(11,10-20)13(21)22/h4,6,11H,3,5,7-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m0/s1
• InChIKey: PYOGCGBWEOJIMZ-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-[4-(ethylamino)pyrimidin-2-yl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[4-(ethylamino)-2-pyrimidinyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0048728
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9182386
• LogD (pH = 7.4): -1.8877219
• Log P: -1.8305459
• 摩尔折射率: 86.7222 cm^3
• 极化性: 31.68604 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -5.77
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4