(3aS,6aS)-2-(cyclopropylmethyl)-5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 733594
• 分子式: C17H22FN5O3
• 平均质量: 363.3866832
• 单一同位素质量: 363.17066781
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(c1nc(c(cn1)F)N(C)C)C2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncc(c(n1)N(C)C)F)C(=O)O
• InChI: InChI=1S/C17H22FN5O3/c1-21(2)13-12(18)5-19-16(20-13)23-7-11-14(24)22(6-10-3-4-10)8-17(11,9-23)15(25)26/h5,10-11H,3-4,6-9H2,1-2H3,(H,25,26)/t11-,17+/m0/s1
• InChIKey: GKWZMMCKBCUXNV-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8790593
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.55602336
• LogD (pH = 7.4): -2.085365
• Log P: -0.16920383
• 摩尔折射率: 93.3402 cm^3
• 极化性: 34.14665 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.45
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5